Endrin

Endrin structural formula

Structural formula

Business number 01GY
Molecular formula C12H8Cl6O
Molecular weight 380.91
label

1,2,3,4,10,10-hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-epoxy-1,4-epoxy-5 ,8-dimethylenenaphthalene,

Endrex,

Endricol,

Mendrin,

Oktanex,

1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-exo-1,4-exo-5,8- dimethano naphthalene,

Organochlorine pesticides

Numbering system

CAS number:72-20-8

MDL number:MFCD00151158

EINECS number:200-775-7

RTECS number:IO1575000

BRN number:None

PubChem number:24862694

Physical property data

1. Properties: White crystal, a stereoisomer of dieldrin.

2. Density (g/mL, 25/4℃): 1.65

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 245 (decomposition)

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): 11

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): 0.266×10-7

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: insoluble in water, hardly soluble in alcohol and petroleum hydrocarbons, soluble in benzene, propylene and xylene

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 77.48

2. Molar volume (cm3/mol): 205.9

3. Isotonic specific volume (90.2K ): 573.8

4. Surface tension (dyne/cm): 60.2

5. Polarizability (10-24cm3): 30.71

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

p>

5. Topological molecular polar surface area (TPSA): 12.5

6. Number of heavy atoms: 19

7. Surface charge: 0

8. Complexity: 516

9. Number of isotope atoms: 0

10. Number of determined atomic stereocenters: 8

11. Uncertain atoms Number of stereocenters: 0

12. Determined number of stereocenters of chemical bonds: 0

13. Uncertain number of stereocenters of chemical bonds: 0

14. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be stored in a sealed, cool, dry place.

Synthesis method

None

Purpose

For carcinogenesis and toxicity studies. Pesticides. Organic Synthesis.

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L-threonine

L-threonine structural formula

Structural formula

Business number 01GX
Molecular formula C4H9NO3
Molecular weight 119.12
label

L-Hydroxybutyrate,

(2S,3R)-2-amino-3-hydroxybutyric acid,

L-α-amino-β-hydroxybutyric acid,

L-isoerythora amino acid,

(2S,3R)-2-Amino-3-hydroxybutyric acid,

a-Amino-β-hydroxybutyric acid,

nutritional additives,

intermediates,

Biochemical reagents

Numbering system

CAS number:72-19-5

MDL number:MFCD00064270

EINECS number:200-774-1

RTECS number:XO8590000

BRN number:1721646

PubChem number:24900544

Physical property data

1. Properties: white crystal or crystalline powder, containing 1/2 crystal water. Odorless, slightly sweet taste. 2. Density (g/mL, 25/4℃): 1.307

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC): 256 (dec.)(lit.)

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: -28 ° (C=6, H2O)

8. Flash point (ºC): Uncertain

9. Specific rotation (º) : -28.4 º (c=6, H2O)

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): Uncertain

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14 . Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19 . Solubility: Easily soluble in water (200g/L, 25℃), insoluble in methanol, ethanol, ether and chloroform.

Toxicological data

Acute toxicity: rat abdominal LD50: 3098 mg/kg;

Mutagenicity: human lymphocyte Sister chromatid exchangeTEST SYSTEM: 10 mg/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 27.13

2. Molar volume (cm3/mol): 91.1

3. Isotonic specific volume (90.2K ): 253.6

4. Surface tension (dyne/cm): 60.0

5. Polarizability (10-24cm3): 10.75

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -2.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 2

5. Topological molecular polar surface area (TPSA): 83.6

6. Number of heavy atoms: 8

7. Surface charge: 0

8. Complexity: 93.3

9. Number of isotope atoms: 0

10. Determine the atomic stereocenter Number: 2

11. Number of uncertain atomic stereocenters: 0

12. Number of determined chemical bond stereocenters: 0

13. Uncertain chemical bonds Number of stereocenters: 0

14, Number of covalent bond units: 1

Properties and stability

1. Stable under normal temperature and pressure.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves and smoke.

Storage method

Tightly packaged in brown wide-mouth glass bottles. Store in a cool, dry place away from light.

Synthesis method

1. It is produced by fermenting sugar, ammonia and homoserine with glutamic acid-producing Pediococcus, Brevibacterium, Corynebacterium, etc., and then refining it. The concentration in the fermentation broth can reach 5-20g/L.

2.Prepared from crotonic acid or glycine as raw material. Glucose or starch can also be used as raw materials, and the product can be obtained through fermentation and refining using Escherichia coli, Brevibacterium flavum, Bacillus glutamicum or Corynebacterium craniodonta as strains.

3.L-The industrial production methods of threonine mainly include: ① synthesis method; ② fermentation method; ③ protein hydrolysis method Three types. Fermentation production is now advocated.
The fermentation method uses sugar, ammonia, and homoserine (homoserine) as the culture medium, and is fermented with glutamic acid-producing Pediococcus (glutaminus) and refined to produce L-threonine.

4.Extraction method

5.The injection preparation method is as follows

6. Tobacco: BU, 22; FC, 21; Synthesis: It can be obtained by hydrolysis and purification of proteins (such as casein), or synthesized from methanol and mercury acetate in acrylic acid derivatives.

Purpose

1. Mainly used as nutritional supplement. When heated with glucose, it easily generates caramel and chocolate aromas, and has a flavor-enhancing effect. Can also be used for biochemical research.

2.As a feed nutritional fortifier, threonine is an essential amino acid. Threonine is often added to the feed of immature piglets and poultry, and is the second limiting amino acid in pig feed and the third limiting amino acid in poultry feed. Added to feeds based on wheat, barley and other grains.

3.Nutritional additives, also used to prepare amino acid infusions and comprehensive amino acid preparations.

4.For the auxiliary treatment of peptic ulcer. It can also treat anemia and cardiovascular system diseases such as angina pectoris, aortitis, and cardiac insufficiency.

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cobalt acetate

Cobalt acetate structural formula

Structural formula

Business number 01GK
Molecular formula C4H6CoO4
Molecular weight 177.02
label

Cobaltous oxalate,

Cobaltous oxalate,

cobalt acetate,

Cobalt acetate tetrahydrate,

Cobaltousdiacetate,

catalyst,

Desiccant for paints and coatings,

printing and dyeing mordant,

FRP curing accelerator,

Hidden ink

Numbering system

CAS number:71-48-7

MDL number:MFCD00008689

EINECS number:200-755-8

RTECS number:AG3150000

BRN number:None

PubChem number:24864856

Physical property data

1. Properties: purple-red crystals that are easily deliquescent. Slightly acetic acid smell, easy to deliquesce

2. Density (g/mL, 25/4℃): 1.7043

3. Relative vapor density (g/mL, air=1) : Uncertain

4. Melting point (ºC): 290

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation ( º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): Uncertain

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC) : Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Dissolved in Water, acid and ethanol, insoluble in acetone and benzene,

Toxicological data

Acute toxicity: Rat oral LD50: 503 mg/kg; Mouse intravenous LD50: 31 mg/kg; Rabbit intravenous LD50: 25 mg/kg;

Mutagenicity: Morphological transformation of hamster embryos Test system: 200 umol/L;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 80.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 25.5

p>

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 3

Properties and stability

1. Loss of crystal water above 140°C. Easily soluble in water and ethanol, the solubility in 100g ethanol at 15°C is 1.49g. Soluble in acetic acid and pyridine, insoluble in acetic anhydride, insoluble in acetone and benzene. Toxic and carcinogen. Should be kept closed.

2.Harmful to the body if inhaled or ingested. Inhalation can cause pharyngitis, followed by gastrointestinal irritation symptoms, such as vomiting, abdominal cramps, increased body temperature, and calf weakness. Skin contact can cause allergic dermatitis and contact dermatitis.

Storage method

1. This product should be sealed and stored in a cool, dry and dark place. Store in a cool, dry place away from sunlight and rain.

2.Should be stored separately from moist items, edible chemical raw materials, etc.

Synthesis method

(1) Metal cobalt or cobalt oxide method First, metal cobalt or cobalt oxide reacts with nitric acid or sulfuric acid to produce cobalt nitrate or cobalt sulfate, and then reacts with sodium carbonate or ammonium bicarbonate to generate cobalt carbonate, and then adds acetic acid. Reaction, the reaction product is evaporated, concentrated, crystallized and dried to obtain the finished product.

Each ton of product consumes 265kg of metallic cobalt (>99%), 1,000kg of acetic acid (industrial product), 1,200kg of sodium carbonate (industrial product), and 1,100kg of nitric acid (industrial product).

(2) Cobalt sulfate method will Cobalt sulfate reacts with soda ash by heating to generate cobalt carbonate, which is then reacted with acetic acid. The reaction product is filtered, concentrated, crystallized, dehydrated and packaged to obtain the product.

3. Take 5g of nitric acid hexahydrate Add cobalt to 25 mL of acetic anhydride, mix evenly, heat and boil for 10 minutes, and allow crystals to precipitate after standing. Filter with suction and wash with a small amount of acetic anhydride and diethyl ether. Drain. Dry under vacuum at 100°C for 1 hour.

Purpose

1. Catalyst for xylene oxidation, used in the production of desiccants for coatings, mordants for printing and dyeing, FRP curing accelerators and hidden inks, etc. 2. Used as a catalyst for transesterification reaction, the dosage in the production of polyester resin is about 001% to 005%. This product is mainly used as an oxidation catalyst for organic synthesis (such as a catalyst for producing terephthalic acid, the basic raw material of polyester resin, from the oxidation of paraxylene). It is also used to prepare desiccants for paints and coatings, mordants for printing and dyeing, FRP curing accelerators and visible inks. 3.It is used in the dyeing and sealing treatment of oxide films. In the sealing solution of aluminum and alloy anodization, appropriate cobalt salt can also be added to improve its sealing performance. . It can also be used as an additive for zinc plating and the addition of cobalt salts for electroplating cobalt alloys, electroless cobalt plating and alloys.

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Spermine

Spermine Structural Formula

Structural formula

Business number 01GJ
Molecular formula C10H26N4
Molecular weight 202.34
label

spermine,

semen,

N,N’-Bis(3-aminopropyl)-1,4-butanediamine,

Gerontine,

Musculamine

Numbering system

CAS number:71-44-3

MDL number:MFCD00008215

EINECS number:200-754-2

RTECS number:EJ7175000

BRN number:1750791

PubChem number:24899550

Physical property data

1. Properties: yellow or light yellow oily liquid

2. Density (g/mL, 25/4℃): 0.925

3. Relative vapor density (g/ mL, air=1): Uncertain

4. Melting point (ºC): 28~30

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5mmHg): 150 (666.5pa)

7. Refractive index: Uncertain

8. Flash point (ºC): >110

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): Uncertain

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient relationship Value: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: H2O: 1 M at 20 °C, clear, colorless

Toxicological data

Acute toxicity: Rat intraperitoneal LD50: 33 mg/kg; Rat intravenous LD50: 65 mg/kg; Mouse oral LD30: 650 mg/kg; Mouse intraperitoneal LDLo: 8 mg/kg; Mouse subcutaneous injection LD30: 280 mg/kg; mouse intravenous LD50: 56 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 62.63

2. Molar volume (cm3/mol): 218.5

3. Isotonic specific volume (90.2K ): 543.9

4. Surface tension (dyne/cm): 38.3

5. Polarizability (10-24cm3): 24.83

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.1

2. Hydrogen bondingNumber of donors: 4

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 11

5. Topological molecule polar surface area (TPSA): 76.1

6. Number of heavy atoms: 14

7. Surface charge: 0

8. Complexity: 86.1

9. Number of isotope atoms: 0

10. Number of determined atomic stereocenters: 0

11. Number of uncertain atomic stereocenters: 0

12. Determined number of stereocenters of chemical bonds: 0

13. Uncertain number of stereocenters of chemical bonds: 0

14. Number of covalent bond units: 1

Properties and stability

1. Found in tobacco leaves.

Storage method

Storage temperature 4ºC

Synthesis method

None

Purpose

1. Organophosphorus pesticide intermediates.

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D(-)-ribose

D(-)-ribose structural formula

Structural formula

Business number 0141
Molecular formula C5H10O5
Molecular weight 150.13
label

D-crisp ribose,

Heterosexual gummy candy,

D(-)-Ribose,

FEMA 3793,

D-(-)-Ribose,

α-D-Ribofuranose,

Ribose,

D-Ribose,

Biochemical reagents, sweeteners and condiments

Numbering system

CAS number:50-69-1

MDL number:MFCD00135453

EINECS number:200-059-4

RTECS number:VJ2275000

BRN number:1723081

PubChem number:24901881

Physical property data

1. Properties: white crystal or crystalline powder, slightly aromatic. 2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 955. Crystal Phase standard combustion heat (enthalpy) (kJ·mol-1): -2345.66. Crystal phase standard claim heat (enthalpy) (kJ·mol-1): – 1051.17. Refractive index: -21 ° (C=1, H2O)

8. Flash point (ºC): Undetermined

9. Specific rotation (º): -20.8 º (c= 4, H2O)

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25 ºC): Undetermined

12. Saturated vapor pressure (kPa, 60 ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: can be dissolved in Water and methanol easily absorb moisture, tend to be supersaturated in water, and are slightly soluble in ethanol.

Toxicological data

1. Reproductive toxicity: Intrauterine TDLo of female mice: 5045ug/kg, conception occurs two days later; 2. Mutagenicity: DNA inhibition detection system: human lymphocytes: 50mmol/L; mutation testing system – not other specifiedTEST systems: Human lymphocytes: 30mmol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 31.05

2. Molar volume (cm3/mol): 89.2

3. Isotonic specific volume (90.2K): 266.0

4. Surface tension (dyne/cm): 78.7

5. Polarizability ( 10-24cm3): 12.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 98

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 104

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Store in a cool place after airtight packaging.

Synthesis method

Use D-glucose as raw material, add bacteria or Bacillus subtilis for fermentation, and separate and refine the fermentation products.

Preservation of bacterial strains → Activated slope → Seed tank culture → Fermentation → Fermentation broth →

Flocculation → Supernatant → Cationic resin exchange → Activated carbon decolorization → Concentration

→Refined→Crystallized→Product

Purpose

D-ribose plays an important role in the pharmaceutical industry, food industry, agriculture and life science research. In the pharmaceutical industry, it is a very useful biochemical reagent, pharmaceutical and pharmaceutical synthesis intermediate. In the food industry, it can be used as a sweetener and condiment, as well as a crop growth promoter and feed additive.

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benzene

Benzene structural formula

Structural formula

Business number 01GH
Molecular formula C6H6
Molecular weight 78.11
label

Benzol,

Cyclohexatriene,

Dehydrating solvent for organic synthesis,

thinner,

paint stripper,

Aromatic hydrocarbons

Numbering system

CAS number:71-43-2

MDL number:MFCD00003009

EINECS number:200-753-7

RTECS number:CY1400000

BRN number:969212

PubChem number:24856389

Physical property data

1. Properties: colorless and transparent liquid with strong aromatic smell. [1]

2. Melting point (℃): 5.5[2]

3. Boiling point (℃): 80.1 [3]

4. Relative density (water = 1): 0.88[4]

5. Relative vapor density (Air=1): 2.77[5]

6. Saturated vapor pressure (kPa): 9.95 (20℃)[6]

7. Heat of combustion (kJ/mol): -3264.4[7]

8. Critical temperature (℃): 289.5[8]

9. Critical pressure (MPa): 4.92[9]

10. Octanol/water partition coefficient: 2.15[ 10]

11. Flash point (℃): -11[11]

12. Ignition temperature (℃): 560 [12]

13. Explosion upper limit (%): 8.0[13]

14. Explosion lower limit (%) : 1.2[14]

15. Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, ether, acetone and so on. [15]

16. Refractive index (25ºC): 1.49794

17. Viscosity (mPa·s, 25ºC): 0.6010

18. Heat of evaporation (KJ/mol, 25ºC): 33.9

19. Heat of fusion (KJ/mol): 9.872

20. Heat of formation (KJ/mol, 25ºC) , gas): 82.966

21. Heat of formation (KJ/mol, 25ºC, liquid): 49.051

22. Heat of combustion (KJ/mol, 25ºC, gas): 3303.08

23. Specific heat capacity (KJ/(kg·K), 25ºC, constant pressure): 1.05

24. Boiling point elevation constant: 2.53

25. Electrical conductance Rate (S/m): 76×10-9

26. Thermal conductivity (W/(m·K), 25ºC): 0.1442

27. Vapor pressure (kPa, 79.5ºC): 41.3

28. Volume expansion coefficient (K-1): 0.00121

29. Critical density (g·cm-3): 0.305

30. Critical volume (cm3·mol-1): 256

31. Critical compression factor: 0.268

32. Eccentricity factor: 0.211

33. Lennard-Jones parameter (A): 5.3823

34.Lennard-Jones parameter (K): 426.70

35. Solubility parameter (J·cm-3)0.5: 18.706

36.van der Waals area (cm2·mol-1): 6.000×109

37.van der Waals volume (cm3·mol-1): 48.400

38. Gas phase standard heat of combustion (enthalpy) (kJ·mol-1): -3301.47

39. The gas phase standard claims heat (enthalpy) (kJ·mol-1): 82.89

40. Gas phase standard entropy (J·mol-1·K-1): 269.30

41. Gas phase standard generation Free energy (kJ·mol-1): 129.8

42. Gas phase�Quasi hot melt (J·mol-1·K-1): 82.43

43. Liquid phase standard combustion heat (enthalpy) (kJ ·mol-1): -3267.58

44. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): 48.99

45. Liquid phase standard entropy (J·mol-1·K-1): 173.45

46. Liquid phase standard Free energy of formation (kJ·mol-1): 124.33

47. Liquid phase standard hot melt (J·mol-1·K-1):136.06

Toxicological data

1. Acute toxicity[16]

LD50: 1800mg/kg (rat oral); 4700mg/kg (mouse Oral); 8272mg/kg (rabbit transdermal)

LC50: 31900mg/m3 (rat inhalation, 7h)

2. Irritation[17]

Rabbit transdermal: 500mg (24h), moderately irritating.

Rabbit eye: 2mg (24h), severe irritation.

3. Subacute and chronic toxicity [18]

Rabbit inhalation 10mg/m3, days to weeks, causing leukopenia and a relative increase in the percentage of lymphocytes. The hematopoietic system of chronically poisoned animals changes, and in severe cases, the bone marrow regenerates poorly.

4. Mutagenicity [19]

DNA inhibition: human leukocytes 2200 μmol/L. Sister chromatid exchange: human lymphocytes 200 μmol/L. Cytogenetic analysis: Human inhalation 125 ppm (1a). Somatic mutation: human lymphocyte 1gm/L.

5. Teratogenicity[20]

The lowest toxic dose of inhalation (TCLo) in mice 6~15 days after pregnancy 5ppm, causing developmental abnormalities of the hematological and lymphatic systems (including spleen and bone marrow). The lowest toxic dose (TDLo) of 219mg/kg was given to mice intraperitoneally, causing malformations in the development of the hematological and lymphatic systems and the hepatobiliary system.

6. Carcinogenicity [21] IARC Carcinogenicity Comment: G1, confirmed human carcinogen.

7. Others[22] The lowest toxic concentration (TCLo) for inhalation in rats: 15ppm/24h (gestation 7~14d), causing implantation Increased mortality and abnormal musculoskeletal development.

Ecological data

1. Ecotoxicity[23]

LC50: 45mg/L (24h) (goldfish); 20mg/L (24~48h) ) (Bluegill sunfish); 27mg/L (96h) (Shrimp microphylla);

LC100: 12.8mmol/L (24h) (Tetrahymena pyriformis);

LD100: 34mg/L (24h) (bluegill sunfish);

TLm: 36mg/L (24~96h) (rainbow killifish, soft water)

2. Biodegradability [24]

Aerobic biodegradation (h): 120~384

Anaerobic biodegradation (h) ): 2688~17280

3 Non-biodegradability[25]

Aqueous phase photolysis half-life (h): 2808~16152

Photolysis maximum light absorption wavelength range (nm): 239~268

Photooxidation half-life in water (h): 50.1~501

4. Bioconcentration [26] BCF: 3.5 (Japanese eel); 4.4 (Atlantic herring); 4.3 (goldfish)

Molecular structure data

1. Molar refractive index: 26.25

2. Molar volume (cm3/mol): 89.4

3. Isotonic specific volume (90.2K ): 207.2

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10-24cm3): 10.40

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 15.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Benzene is one of the most important basic organic raw materials and a representative of aromatic hydrocarbons. It has a relatively stable six-membered ring structure.

2. The main chemical reactions include addition, substitution and ring-opening reactions. Under the action of concentrated sulfuric acid and nitric acid, substitution reaction easily occurs to generate nitrobenzene. It reacts with concentrated sulfuric acid or fuming sulfuric acid to form benzenesulfonic acid. Using metal halides such as ferric chloride as a catalyst, a halogenation reaction occurs at a lower temperature to generate halobenzene. Using aluminum trichloride as a catalyst, it undergoes alkylation reaction with olefins and halogenated hydrocarbons to generate alkylbenzene; it undergoes acylation reaction with acid anhydride and acid chloride to generate acylbenzene. In the presence of a vanadium oxide catalyst, benzene is oxidized with oxygen or air to generate maleic anhydride. Benzene cracks when heated to 700°C, producing carbon, hydrogen and a small amount of methane and ethylene. Platinum and nickel are used as catalysts to perform hydrogenation reaction to generate cyclohexane. Zinc chloride is used as a catalyst to react with formaldehyde and hydrogen chloride to form benzyl chloride. However, the benzene ring is relatively stable and does not react with oxidants such as nitric acid, potassium permanganate, and dichromate.

3. It has high refraction and strong aroma, is flammable and toxic. Miscible with ethanol, ether, acetone, carbon tetrachloride, carbon disulfide and acetic acid, slightly soluble in water.It is non-corrosive to metals, but the sulfur-containing impurities in lower-grade benzene have obvious corrosive effects on copper and certain metals. Liquid benzene has a degreasing effect and can be absorbed by the skin and cause poisoning, so contact with the skin should be avoided.

4. Vapor and air form an explosive mixture, with an explosion limit of 1.5%-8.0% (volume).

5. Stability[27] Stable

6. Incompatible substances[28] Strong oxidants, acids, halogens, etc.

7. Polymerization hazards[29] No polymerization

Storage method

Storage Precautions[30] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

(1) According to its source and production method, it is divided into petroleum benzene and coked benzene. Petroleum benzene is obtained by hydrogenation, catalytic reforming and separation of light petroleum fractions; coked benzene is crude benzene recovered from coking by-products through washing and fractionation. income. The main difference between the two is that coked benzene has a greater pungent smell.
Benzene is obtained from coal carbonization, catalytic cracking of petroleum, and catalytic reforming. Therefore, the impurities easily contained are mainly aromatic homologues, thiophenes and saturated hydrocarbons. During refining, add 5% to 10% concentrated sulfuric acid and shake vigorously, let it stand and separate into layers. After removing the acid layer, wash thoroughly with water, add calcium chloride and other dehydrating agents, dry and then distill. Other methods include co-distillation with aluminum trichloride, mercury salt treatment and azeotropic distillation. High-purity benzene is easy to solidify and can be repeatedly crystallized and separated. Finally, it is dried with phosphorus pentoxide or metallic sodium and then distilled.
In addition to adding dehydrating agents such as calcium chloride, anhydrous sodium sulfate, phosphorus pentoxide and metallic sodium, the method of removing a small amount of water in benzene can also use a binary azeotrope mixture composed of benzene and water for azeotropy. Distillation. By removing the initial distillation part, it is easy to achieve the purpose of dehydration. Benzene can be recovered by distillation or recrystallization.
Process flow:
(1). Coking by-product recovery benzene coking gas contains 30-60g/m3 of crude benzene (the main components are benzene, toluene, xylene, trimethylbenzene and unsaturated compounds , sulfide, etc.), the method of recovering crude benzene is to use washing oil (230-300°C fraction of tar or 260-350°C fraction of petroleum) to absorb in a benzene washing tower at 15-20°C. Generally, benzene washing is often connected in series. In towers 2 to 3, the wash oil is called rich oil after absorbing crude benzene, and contains about 2% to 4% of crude benzene. The rich oil passes through the condenser and is heated to about 80°C with the crude benzene and washed oil vapor coming out of the top of the benzene removal tower. Then it passes through the heat exchanger and heat-exchanges with the hot lean oil flowing out of the bottom of the benzene removal tower, and the rich oil is further heated to 100℃, and then heated to about 160℃ in a tubular heating furnace. Part of the crude benzene and washing oil have been vaporized, and the rich oil composed of a mixture of liquid phase and gas phase enters the debenzene tower and the direct steam introduced at the bottom of the tower and the The oil and gas from the regenerator undergoes steam distillation. The lean oil of crude benzene is steamed out and discharged from the bottom of the tower. It flows to the heat exchanger and is cooled from 135 to 150°C to 110 to 105°C. Then it is added to the hot lean oil tank, further cooled to 25 to 30°C, and then sent back to the benzene washing tower for circulation. use.
The steam discharged from the top of the benzene removal tower, with a temperature of 125~140°C, enters the lower part of the fractionator, is cooled to 90~95°C, and then escapes from the top of the fractionator and enters the middle of the two benzene towers. There are indirect steam heating pipes and direct steam pipes at the bottom of the tower. Light benzene is evaporated from the top of the tower, and the heavy benzene liquid is led from the bottom of the tower to the heavy benzene cooler, where it is cooled to 40-45°C with water and enters the heavy benzene storage tank. The light benzene vapor coming out of the top of the benzene tower has a temperature of 70-75°C and enters the condensation cooler. The condensate cooled to below 30°C enters the separation cylinder. After the water is separated, part of it is refluxed and part of it is sent to the storage tank. Then it is sent to the initial distillation tower. The fraction before 90°C is the initial fraction. After the fraction between 90 and 150°C is condensed by the cooling condenser, it is added to the scrubber with stirring for pickling. The amount of sulfuric acid accounts for about 5% to wash away the unsaturated hydrocarbons. and sulfide and other impurities, then add water to wash. Then add 20% caustic soda solution for neutralization, and finally send it to the distillation tower for distillation. The benzene fraction can be obtained at 79.5~80.6℃; the toluene fraction can be obtained at 110~111℃; the xylene fraction can be obtained at 135~145℃; the solvent oil fraction can be obtained at around 150℃; the residual oil is black Coumaron. Pure benzene, power benzene and pure toluene can be obtained by further distillation of the benzene fraction.
(2) Catalytic reforming method The catalysts used in catalytic reforming mainly include platinum-based (Pt, Pd, Re, etc.) catalysts, and non-platinum-based catalysts (MoO3, Cr2O3, etc.) are also used. Due to different catalysts, the reactor types and catalyst regeneration methods are also different, and the reaction conditions are also different. Among them, the fixed-bed non-regenerative platinum reforming is the most representative. The catalyst in this process is platinum (0.3% ~ 0.6%) supported on alumina and silica. This way the catalyst has a longer life and can generally work for 6 months. No need to regenerate for more than 1 year. The boiling point range of the feed oil depends on the target product. If aromatic hydrocarbons need to be produced, straight-run gasoline of 60 to 130°C should be used. If benzene is mainly produced, narrow-cut straight-run gasoline of 60 to 85°C should be used. The reaction pressure is 3.5~5.2MPa, and the reaction temperature is 490~510℃. The process is as follows: first separate the light components of the raw oil in the pre-separation tower, and then draw out the heavy components.��The raw materials are mixed with circulating hydrogen and then enter the heating furnace. The heated mixed gas enters the fixed-bed catalytic reactor installed in series. After the reaction product is cooled by heat exchange, it enters the high-pressure gas-liquid separator. The gas product passes through the circulating compressor After compression, it is recycled. The liquid is extracted with diethylene glycol ether, an industrial solvent, to separate aromatic hydrocarbons from non-aromatic hydrocarbons, and then sent to the distillation tower to collect the 79.7-80.5°C fraction, which is pure benzene.
(3). Pyrolysis gasoline to benzene produced by pyrolysis gasoline generally contains 40% to 70% aromatic hydrocarbons. Aromatic hydrocarbons contain about 37% benzene, about 14% toluene, and about 5% xylene. Benzene is extracted by hydrodealkylation. First, pyrolysis gasoline is subjected to two-stage catalytic hydrogenation, catalytic dealkylation and hydrogen purification to convert alkylbenzene into benzene, and then benzene is obtained through fractionation.
Continuously wash the industrial benzene with concentrated sulfuric acid to remove the impurity thiophene content, then wash it with water and 5% sodium hydroxide solution, dry it with anhydrous calcium chloride, and distill the supernatant liquid.

(2) According to the sulfide content in industrial benzene, add an appropriate amount of 42% sodium hydroxide solution, 95% ethanol and lead acetate, and mix well. Continue stirring until the sulfide test is qualified (measure the sulfide content every 2.5 hours). Stop stirring and let it stand for 1 hour. After releasing the lower sodium hydroxide solution, wash it with sufficient distilled water 3 to 5 times, stirring for 0.5 hours each time, and let stand. Leave for 0.5h to separate the lower water layer. Then add an appropriate amount of concentrated sulfuric acid under stirring, wash the benzene liquid until the thiophene content is qualified, stir for 2 hours each time, let it stand for 0.5 hours, and then release the lower acid liquid. After pickling, wash twice with water, then add 20% sodium hydroxide solution, stir for 0.5h, let it stand, and separate the alkali layer until it is qualified. Then dry and dehydrate using calcium chloride. The dehydrated benzene is distilled, and the clear distillate is collected as the finished product.

(3) Use coking by-product recovery method, platinum reforming separation method and pyrolysis gasoline extraction method. The coking by-product recovery method uses crude benzene recovered from coking by-products as raw material, which is obtained by initial distillation and then rectification. The platinum reforming separation method is to use the light gasoline obtained by normal pressure distillation to be first catalytically hydrogenated, then reformed with platinum, extracted with diethylene glycol ether, and finally separated by rectification. The pyrolysis gasoline extraction method uses pyrolysis gasoline as raw material, converts alkylbenzene into benzene by hydrodealkylation method, and then obtains it through fractionation.

Purpose

1. Used as an important raw material for synthetic dyes, synthetic rubber, synthetic resin, synthetic fibers, synthetic grains, plastics, medicines, pesticides, photographic films and petrochemical products. This product has good solubility and is therefore widely used Used as adhesives and industrial solvents such as varnish, nitrocellulose paint thinner, paint stripper, lubricating oil, grease, wax, celluloid, resin, artificial leather and other solvents.

2. Standard sample for measuring refractive index. It can be used as a solvent and cleaning agent for precision optical instruments, electronic industry, etc., organic synthesis, etc.

3. Used as analytical reagents, such as solvents and standard materials for chromatographic analysis.

4. Cosmetic solvents. It is mainly used as a diluent for cosmetics such as nail polish to accelerate drying and hardening and improve the solubility of skin film components such as resin.

5. Used as solvents and synthetic benzene derivatives, spices, dyes, plastics, medicines, explosives, rubber, etc. [31]

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1-pentanol

1-pentanol structural formula

Structural formula

Business number 01GG
Molecular formula C5H12O
Molecular weight 88.15
label

n-pentyl alcohol,

1-pentanol,

n-Amyl alcohol,

Pentyl alcohol,

n-Pentan-1-ol,

Amyl alcohol,

n-butyl carbinol,

n-Pentyl alcohol,

Co-solvent for nitro spray paint,

paint solvents,

Flotation agent for non-ferrous metals,

Antifoaming agent for boiler water,

alcohol solvent

Numbering system

CAS number:71-41-0

MDL number:MFCD00002977

EINECS number:200-752-1

RTECS number:SB9800000

BRN number:1730975

PubChem number:24864733

Physical property data

1. Properties: colorless liquid with slight odor. [1]

2. Melting point (℃): -78.2~79[2]

3. Boiling point (℃) ): 137.5[3]

4. Relative density (water=1): 0.82[4]

5. Relative vapor density (air=1): 3.04[5]

6. Saturated vapor pressure (kPa): 0.13 (20℃)[6]

7. Heat of combustion (kJ/mol): -3316.2[7]

8. Critical temperature (℃): 313[ 8]

9. Critical pressure (MPa): 3.86[9]

10. Octanol/water partition coefficient: 1.40~ 1.51[10]

11. Flash point (℃): 33 (CC) [11]

12. Ignition temperature (℃): 300[12]

13. Explosion limit (%): 10.5[13]

14. Lower explosion limit (%): 1.2[14]

15. Solubility: slightly soluble in water, soluble in acetone, miscible in most organic matter such as ethanol and ether Solvent. [15]

16. Viscosity (mPa·s, 25ºC): 3.31

17. Heat of fusion (KJ/kg): 111.6

18. Heat of formation (KJ/mol): -360.2

19. Specific heat capacity (KJ/(kg·K), 20ºC, constant pressure): 2.98

20 .Thermal conductivity (W/(m·K), 20ºC): 16.33

21. Volume expansion coefficient (K-1, 20ºC): 0.00092

22. Critical density (g·cm-3): 0.270

23. Critical volume (cm3·mol-1 ): 326

24. Critical compression factor: 0.260

25. Eccentricity factor: 0.594

26. Solubility parameter (J·cm -3)0.5: 22.576

27. van der Waals area (cm2·mol-1 ): 8.980×109

28. van der Waals volume (cm3·mol-1): 62.630

29. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): 3387.41

30. Gas phase standard claimed heat ( Enthalpy) (kJ·mol-1): -295.14

31. Gas phase standard entropy (J·mol-1·K– 1): 401.3

32. Gas phase��Quasi formation free energy (kJ·mol-1): -142.09

33. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -3330.46

34. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): -352.08

35. Liquid phase standard entropy (J·mol-1·K-1): 258.9

36. Liquid phase standard free energy of formation (kJ·mol -1): -156.61

37. Liquid phase standard hot melt (J·mol-1·K-1):207.8

Toxicological data

1. Acute toxicity[16]

LD50: 2200mg/kg (rat oral); 3600mg/kg (rabbit dermal )

LC50: 14000mg/m3 (rat inhalation, 6h)

2. Irritation [17] sup>

Rabbit transdermal: 20mg (24h), moderate irritation.

Rabbit eye: 81mg, severe irritation.

3. Subacute and chronic toxicity [18] After multiple oral exposures to rabbits, it can cause lung, kidney and liver damage.

Ecological data

1. Ecotoxicity[19]

LC50: 370~490mg/L (96h) (fish)

EC50: 440mg/L (48h) (Daphnia)

IC50: 280mg/L (72h) (algae)

2. Biodegradability No information yet

3. Non-biodegradability No information yet

Molecular structure data

1. Molar refractive index: 26.74

2. Molar volume (cm3/mol): 108.5

3. Isotonic specific volume (90.2K ): 247.8

4. Surface tension (dyne/cm): 27.1

5. Polarizability (10-24cm3): 10.60

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 19.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability[20] Stable

2. Incompatible substances[21] Strong acids, strong oxidants, acid chlorides, acid anhydrides

3. Polymerization hazards[22] No polymerization

Storage method

Storage Precautions[23] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Photochlorination method of pentane mixture. The pentane fraction is dehydrated with anhydrous hydrogen chloride and mixed with chlorine gas at a temperature of 120-300°C. The product is cooled and distilled, and then sodium oleate is used as a catalyst, and sodium hydroxide is used. The aqueous solution hydrolyzes chloropentane, and the crude pentanol is separated from water. By distillation, pentanol containing 59% primary alcohol, 36% secondary alcohol and 5% tertiary alcohol can be obtained. According to reports, the United States mainly uses this method for production.

2. Carbonylation method of carbonyl tetraolefin. After carbonyl tetraolefin is treated with 65% sulfuric acid, carbonylation is carried out using cobalt salt as a catalyst. The water gas pressure is 14.7-19.6MPa, and the reaction temperature is 140-170°C. The carbonylation reactant is treated with hydrogen or dilute sulfuric acid to decompose the cobalt carbonyl into metallic cobalt, which is reduced under a hydrogen pressure of 17.7-19.6MPa and a temperature below 180-200°C, and then separated and refined to obtain pentanol.

In addition to water, impurities also contain a small amount of isomers such as isoamyl alcohol. During refining, dry with anhydrous potassium carbonate or anhydrous copper sulfate, filter and fractionate. It can also be treated with 1% to 2% metallic sodium and heated and refluxed for 15 hours to remove water and chloride. Trace amounts of water can be removed by heating and refluxing with a small amount of metallic sodium in the presence of 2% to 3% dipyl phthalate or dipyl succinate, and then distilling it away. To obtain high-purity amyl alcohol, it can be esterified with hydroxybenzoic acid, recrystallized with carbon disulfide, saponified with alcoholic potassium hydroxide solution, dried with calcium sulfate and fractionated. In addition, 5% to 10% benzene can also be added for azeotropic distillation to remove the water in pentanol.

3. Use industrial product n-pentanol as raw material, first dehydrate and dry with anhydrous sodium carbonate or calcium sulfate, filter and then rectify, collect the 137-139°C fraction under normal pressure to obtain the pure product.

4 Preparation methods:

In a reaction bottle equipped with a stirrer, thermometer, and reflux condenser, add 130g (1.0mol) of ethyl valerate (2) and 2000mL of absolute ethanol, and add fresh metal sodium (cut into pieces) in batches while stirring. Small pieces) 238g (10.25mol), add at a rate to keep the reaction solution refluxing vigorously. After the addition, continue to reflux for 1 hour to allow the metallic sodium to react completely. Install the fractionation device and evaporate about 700mL of ethanol. Add 800 mL of water and continue the oil bath heating fractionation until the temperature at the top of the fractionation column reaches 83°C, indicating that the ethanol has been basically evaporated and about 90% of the ethanol has been collected.��1500mL. Remove the fractionation device, perform steam distillation, collect approximately 600 mL of leachate, and 1-pentanol is basically evaporated. Separate the crude pentanol, dry it with anhydrous methanol carbonate, fractionate, and collect the fractions at 137-139°C to obtain 63g of 1-pentanol (1) with a yield of 71%. [25]

Purpose

.1. Organic synthesis. It is used as coating solvent, pharmaceutical raw material, flotation agent for non-ferrous metals, and anti-foaming agent for boiler water.

2. Mainly used to manufacture amyl acetate. Mixtures with other solvents are used as co-solvents in nitrocellulose spray paints. It is also used to extract rosin from wood and in the manufacture of spices and medicines.

3. Used in organic synthesis and drug manufacturing. [24]

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5-hydroxytryptamine

5-hydroxytryptamine structural formula

Structural formula

Business number 0140
Molecular formula C10H12N2O
Molecular weight 176.22
label

3-(2-aminoacetic acid) indole,

Beta-sitosterol,

Beta-food sterol,

encephalamine,

3-(2-Aminoethyl)indole-5-ol,

5-Hydroxytryptamine,

3-(2-Aminoethyl)-5-oxyindole,

3-(2-Aminoethyl)-1H-indol-5-ol,

Serotonine,

Thrombotonin

Numbering system

CAS number:50-67-9

MDL number:None

EINECS number:200-058-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Uncertain

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, air =1): Uncertain

4. Melting point (ºC): Uncertain

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2 kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25 ºC): Uncertain

12. Saturated vapor pressure (kPa, 60 ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical Temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

15. p>

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Dissolution Sex: Unsure

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 53.49

2. Molar volume (cm3/mol): 136.7

3. Isotonic specific volume (90.2K ): 391.3

4. Surface tension (dyne/cm): 66.9

5. Polarizability (10-24cm3): 21.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3.Number of hydrogen bond acceptors: 2

4.Number of rotatable chemical bonds: 2

5.Number of tautomers: 9

6.Topology Molecular polar surface area 62

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 174

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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1-butanol

1-butanol structural formula

Structural formula

Business number 01GF
Molecular formula C4H10O
Molecular weight 74.12
label

Propanol,

Butanol,

n-butanol,

Chromium alcohol,

n-Butyl alcohol,

Butyl hydroxide,

Butyl alcohol,

Aliphatic alcohols, ethers and their derivatives,

Raw materials and intermediates used in ink

Numbering system

CAS number:71-36-3

MDL number:MFCD00002964

EINECS number:200-751-6

RTECS number:EO1400000

BRN number:969148

PubChem number:24892030

Physical property data

1. Properties: colorless and transparent liquid with special smell. [1]

2. Melting point (℃): -89.8[2]

3. Boiling point (℃): 117.7[3]

4. Relative density (water = 1): 0.81[4]

5. Relative vapor Density (air=1): 2.55[5]

6. Saturated vapor pressure (kPa): 0.73 (20℃)[6]

7. Heat of combustion (kJ/mol): -2673.2[7]

8. Critical temperature (℃): 289.85[8]

9. Critical pressure (MPa): 4.414[9]

10. Octanol/water partition coefficient: 0.88 [10]

11. Flash point (℃): 29[11]

12. Ignition temperature (℃): 355 ~365[12]

13. Explosion upper limit (%): 11.3[13]

14. Explosion lower limit ( %): 1.4[14]

15. Solubility: Slightly soluble in water, soluble in most organic solvents such as ethanol and ether. [15]

16. Viscosity (mPa·s, 20ºC): 2.95

17. Heat of evaporation (KJ/mol): 43.86

18. Heat of fusion (KJ/kg): 125.2

19. Heat of formation (KJ/mol): -246.67

20. Specific heat capacity (KJ/(kg· K), 20ºC, constant pressure): 2.33

21. Electrical conductivity (S/m): 9.12×10-9

22. Thermal conductivity Ratio (W/(m·K), 20ºC): 16.75

23. Solubility (%, water, 20ºC): 7.8

24. Volume expansion coefficient (K -1, 20ºC): 0.00095

25. Relative density (20℃, 4℃): 0.8097

26. Relative density (25℃, 4℃): 0.8060

27. Refractive index at room temperature (n25): 1.3971

28. Critical density (g·cm-3 ): 0.271

29. Critical volume (cm3·mol-1): 274

30. Critical compression factor : 0.258

31. Eccentricity factor: 0.595

32. Lennard-Jones parameter (A): 14.00

33. Lennard-Jones parameter (K): 156.3

34. Solubility parameter (J·cm-3)0.5: 23.289

35. van der Waals area (cm2·mol-1): 7.620×109

36. van der Waals volume (cm3·mol-1): 52.400

37. Gas phase standard combustion heat (enthalpy) (kJ·mol-1 ): 2728.22

38. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -274.97

39. Gas phase standard entropy (J·mol-1·K-1): 361.59

40. Gas phase standard formation free energy (kJ·mol-1): -150.0

41. Gas phase standard hot melt (J·mol-1 sup>·K-1): 108.03

42. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -2675.88

43. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): -327.31

44. Liquid phase standard entropy (J· mol-1·K-1): 226.4

45. Liquid phase standard formation free energy (kJ·mol-1): -162.72

46. Liquid phase standard hot melt (J·mol-1·K-1): 176.7

Toxicological data

1. Acute toxicity[16]

LD50: 790mg/kg (rat oral); 100mg/kg (mouse oral Oral); 3484mg/kg (rabbit oral); 3400mg/kg (rabbit transdermal)

LC50: 8000ppm (rat inhalation, 4h)

2. Stimulation Sex [17]

Rabbit transdermal: 405mg (24h), moderate irritation.

Rabbit eye: 2 mg, severe irritation.

3. Subacute and chronic toxicity[18] Rats and mice inhaled 0.8mg/m3, 24 hours a week, 4 months, abnormal liver and kidney function.

Ecological data

1. Ecotoxicity[19]

LC50: 1910~1950mg/L (96h) (fathead minnow)

EC50: 2337mg/L (24h), 1983mg/L (48h) (water flea)

IC50: 650mg/ L (72h) (algae)

2. Biodegradability[20]

Aerobic biodegradation (h) : 24~168

Anaerobic biodegradation (h): 96~1296

3. Non-biodegradability [21]

The half-life of photooxidation in water (h): 2602~1.04×105

The half-life of photooxidation in air (h): 8.8~87.7

Molecular structure data

1. Molar refractive index: 22.11

2. Molar volume (cm3/mol): 92.0

3. Isotonic specific volume (90.2K ): 208.0

4. Surface tension (dyne/cm): 26.0

5. Polarizability (10-24cm3): 8.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 13.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It forms an azeotropic mixture with water and is miscible with ethanol, ether and other organic solvents. Soluble in alkaloids, camphor, dyes, rubber, ethyl cellulose, resinates (calcium salts, magnesium salts), grease, wax and a variety of natural and synthetic resins.

2. The chemical properties are the same as ethanol and propanol, and it has the chemical reactivity of primary alcohols.

3. Butanol is of low toxicity. The anesthetic effect is stronger than that of propanol, and repeated contact with the skin can cause bleeding and necrosis. It is about three times more toxic to humans than ethanol. Its vapor is irritating to eyes, nose and throat. Even if the concentration is 75.75mg/m3, people will feel unpleasant, but due to its high boiling point and low volatility, it is not dangerous except when used at high temperatures. The oral LD50 in rats is 4.36g/kg. The olfactory threshold concentration is 33.33 mg/m3. TJ 36-79 stipulates that the maximum allowable concentration in workshop air is 200 mg/m3.

4. Stability[22] Stable

5. Incompatible substances[23] Strong acid, acid chloride, acid anhydride, strong oxidizing agent

6. Polymerization hazard[24] No polymerization

Storage method

1. Packed in iron drums, 160kg or 200kg per drum. It should be stored in a dry and ventilated warehouse, the temperature should be kept below 35°C, and the warehouse should be fire-proof and explosion-proof. When loading, unloading and transporting, prevent violent impact and protect it from sun and rain. Store and transport according to regulations on flammable chemicals.

2. Storage precautions [25] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, etc., and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Fermentation method Butanol used to be made from potatoes, grains or sugars as raw materials, and was obtained through hydrolysis and fermentation. The product obtained from the fermentation broth contains approximately 54.8% to 58.5% n-butanol, 30.9% to 33.7% acetone, and 7.8% to 14.2% ethanol. With the development of petrochemical industry, fermentation method is gradually eliminated. The reaction equation is as follows: (C6H10O5)n[n(H2O)]→[Strain]n-C6H12O6[Fermentation]→CH3 COCH3+C4H9OH+C2H5OH
The obtained fermentation broth is then fractionated to obtain acetone, ethanol and n-butanol respectively.

2. The acetaldehyde method uses acetaldehyde as the raw material and adds a dilute alkali solution. The temperature is below 20°C to obtain 2-hydroxybutyraldehyde. When the reaction reaches 50%, it is terminated. The alkali is neutralized with acid and recovered. Unreacted acetaldehyde is extracted from 2-hydroxybutyraldehyde at the bottom of the tower, and then dehydrated using acidic catalysts such as sulfuric acid and acetic acid at 105-137°C to produce crotonaldehyde, and then hydrogenated using a copper complex catalyst at 160-240°C to obtain crude butyraldehyde. Butanol and butyraldehyde are distilled to obtain finished products. CH3CH=CHCHO+H2[catalyst]CH3CH2CH2CHO+CH3CH2CH2CH2OH

3. The propylene carbonylation method uses propylene, carbon monoxide and hydrogen to react on a catalytic bed. The catalyst is zeolite adsorbed cobalt salt or fatty acid cobalt. The reaction temperature is 130~160°C and the reaction pressure is 20~25MPa. The reaction generates n-butyraldehyde and isobutyl aldehyde. Aldehyde is separated through distillation, and n-butyraldehyde is catalytically hydrogenated to obtain n-butanol.

4. The low-pressure method synthesizes butanol from propylene, carbon monoxide and water in one step. The reaction temperature is 100-104°C and the pressure is 1.5MPa. A mixture of pentacarbonyl iron, n-butylpyrrolidine and water is used. However, the single-pass conversion rate of propylene is low, only 8 %~10%. Reaction equation: CH3CH=CH2+3CO+2H2O→n-C4H 9OH+2CO2
Add acetaldehyde to a dilute alkali solution, react under normal pressure to generate 2-hydroxybutyraldehyde, neutralize the alkali, and then use sulfuric acid and acetic acid Wait for an acidic catalyst to decompose it to obtain crotonaldehyde; then use nickel-chromium as a catalyst and perform a hydrogenation reaction in the presence of excess hydrogen to obtain n-butanol.

5. In the fermentation method, raw materials such as grains, cereals, dried potatoes or molasses are crushed and water is added to make a fermentation liquid. It is sterilized by high-pressure steam and then cooled. Pure acetone-butanol strains are added. Fermented at 36~37℃. The gas produced during fermentation contains carbon dioxide and hydrogen. The fermentation broth contains ethanol, butanol, and acetone, usually in a ratio of 6:3:1. After distillation, butanol, acetone and ethanol can be obtained respectively, or can be used directly as the total solvent without separation.

6. Acetaldehyde condensation method: Acetaldehyde is condensed through aldol to form butaldehyde, which is dehydrated to form crotonaldehyde, and then hydrogenated to obtain n-butanol.

7. Use industrial n-butanol as Raw materials, add newly calcined calcium oxide, heat and reflux for 4 hours, and filter out the calcium oxide. Add a metal magnesium strip to reflux, then distill under normal pressure, and collect the fraction between 116.5 and 118°C, which is the finished product.

Purpose

1. Mainly used to manufacture n-butyl ester plasticizers of phthalic acid, aliphatic dibasic acid and phosphoric acid, which are widely used in various plastics and rubber products. It is also a raw material for producing butyraldehyde, butyric acid, butylamine and butyl lactate in organic synthesis. It is also a dehydrating agent, anti-emulsifier, extractant for oils, drugs (such as antibiotics, hormones and vitamins) and spices, and an additive for alkyd resin coatings. It can also be used as a solvent and dewaxing agent for organic dyes and printing inks. As a solvent, it can be used to separate potassium perchlorate and sodium perchlorate, as well as sodium chloride and lithium chloride. Used to wash sodium uranyl zinc acetate precipitate. Arsenic acid was determined using the molybdate method in colorimetric determination. Determination of fat in milk. Medium for saponifying esters. Paraffin-embedded material was prepared for microscopic analysis. Used as a solvent for fats, waxes, resins, shellac, gums, etc. Cosolvent for nitrocellulose spray paint, etc.

2. Chromatographic analysis of standard materials. A solvent used for colorimetric determination of arsenic acid and separation of potassium, sodium, lithium and chlorate.

3. Used as analytical reagents, such as solvents and standard materials for chromatographic analysis. Also used in organic synthesis.

4. It is an important solvent and is widely used in the production of urea-formaldehyde resin, cellulose resin, alkyd resin and coatings. It can also be used as a commonly used inactive diluent in adhesives. It is also an important chemical raw material used in the production of plasticizer dibutyl phthalate, aliphatic dibasic acid esters, and phosphate esters. It is also used as a dehydrating agent, anti-emulsifier, extractant for oils, spices, antibiotics, hormones, vitamins, etc., an additive for alkyd resin paints, and a co-solvent for nitrocellulose spray paints.

5. Cosmetic solvents. It is mainly used as a co-solvent in cosmetics such as nail polish to cooperate with main solvents such as ethyl acetate to help dissolve colorants and adjust the evaporation speed and viscosity of the solvent. The addition amount is generally about 10%.

6. It can be used as a defoaming agent for ink preparation in silk screen printing.

7. Used in baked goods, puddings, and candies.

8. Used in the preparation of esters, plastic plasticizers, medicines, spray paints, and as solvents. [26]

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Cytosine

Cytosine structural formula

Structural formula

Business number 01GE
Molecular formula C4H5N3O
Molecular weight 111.1
label

4-amino-2-hydroxypyrimidine,

4-Amino-2(1H)pyrimidinone,

cytidine,

Cytoline,

cytosine,

Oxycytosine

Numbering system

CAS number:71-30-7

MDL number:MFCD00006034

EINECS number:200-749-5

RTECS number:UW7350150

BRN number:2637

PubChem ID:None

Physical property data

1. Properties: White flaky crystals. 2. Density (g/mL, 25/4℃): 0.48

3. Relative vapor density (g/mL, air=1): Uncertain

4. Melting point (ºC):> 300

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index : Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or Ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

p>

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Uncertain

17. The upper limit of explosion (%, V/V): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: 100ml water dissolves 0.77g at 20°C. Slightly soluble in ethanol, insoluble in ether

Toxicological data

Acute toxicity: mouse abdominal LD50: >2222 mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 27.30

2. Molar volume (cm3/mol): 71.5

3. Isotonic specific volume (90.2K ): 206.3

4. Surface tension (dyne/cm): 69.2

5. Polarizability (10-24cm3): 10.82

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 67.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 170

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be stored in a sealed, cool, dry and dark place.

Synthesis method

It can be synthesized from dimercaptouracil, concentrated ammonia and chloroacetic acid as raw materials.

Purpose

For biochemical research. Both cytosine nucleoside and cytosine nucleotide can be used as drugs to increase white blood cells.

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