PU Technology – Page 53

3-pentanone

Structural formula

Business number	02AR
Molecular formula	C5H10O
Molecular weight	86
label	dimethylacetone, diethyl ketone, Diethyl ketone, Dimethylacetone, Propione, aliphatic compounds

Numbering system

CAS number:96-22-0

MDL number:MFCD00009320

EINECS number:202-490-3

RTECS number:SA8050000

BRN number:635749

PubChem number:24856370

Physical property data

1. Properties: colorless liquid with acetone odor. ^[1]

2. Melting point (℃): -42~-39^[2]

3. Boiling point ( ℃): 102^[3]

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

5 .Relative vapor density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 3.49 (20℃)^[6] sup>

7. Heat of combustion (kJ/mol): -3100.2^[7]

8. Critical temperature (℃): 288.3^[8]

9. Critical pressure (MPa): 3.729^[9]

10. Octanol/water partition coefficient: 0.99 ^[10]

11. Flash point (℃): 13 (OC) ^[11]

12. Ignition Temperature (℃): 452^[12]

13. Explosion limit (%): 3^[13]

14 .Lower explosion limit (%): 1.6^[14]

15. Solubility: slightly soluble in water, miscible in ethanol and ether, soluble in acetone. ^[15]

16. Heat of evaporation (KJ/mol): 33.75

17. Heat of fusion (KJ/mol): 11.60

18. Heat of formation (KJ/mol): 258.8

19. Specific heat capacity (KJ/(kg·K), 25ºC, constant pressure): 2.22

20. Heat Conductivity (W/(m·K), 20ºC): 0.14235

21. Volume expansion coefficient (K^-1): 0.00113

22. Critical density (g·cm^-3): 0.26

23. Critical volume (cm³·mol^-1 ): 331

24. Critical compression factor: 0.264

25. Eccentricity factor: 0.350

26. Solubility parameter (J·cm^{– 3})^0.5: 18.260

27. van der Waals area (cm²·mol^-1 ): 8.540×10⁹

28. van der Waals volume (cm³·mol^-1): 59.500

29. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3138.75

30. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -257.95

31. Gas phase standard entropy (J·mol^-1·K^-1): 370.10

32. Gas phase standard formation free energy (kJ·mol^-1): -134.3

33. Gas phase standard hot melt ( J·mol^-1·K^-1): 129.87

34. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3100.19

35. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -296.51

36. Liquid phase standard entropy (J·mol^-1·K^-1): 266.01

37. Liquid phase standard free energy of formation ( kJ·mol^-1): -142.09

38. Liquid phase standard hot melt (J·mol^-1·K^-1)：190.9

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 410mg, severity of reaction: mild.

Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 100mg/24H, severity of reaction: moderate.

2. Acute toxicity: rat oral LD50: 2140mg/kg; rat inhalation LCLo: 8000ppm/4H; rat abdominal LDLo: 1250mg/kg; mouse oral LD50: 3100mg/ kg; mouse intravenous LD50: 513mg/kg; rabbit skin contact LD50: 20mL/kg;

3. Mutagenicity

Yeast gene conversion and mitotic recombination experiments: 14800ppm ;

Yeast sex chromosome loss and non-disjunction experiment: 14800ppm;

4. The olfactory threshold concentration is 33mg/m3. The maximum allowable concentration in the workplace is 705mg/m3 (USA).

5. Acute toxicity ^[16] LD50: 2140mg/kg (rat oral); 20000mg/kg (rabbit transdermal)

6. Irritation ^[17]

Rabbit transdermal: 500mg (24h), mild irritation.

Rabbit eye: 50mg, moderate irritation.

7. Subacute and chronic toxicity ^[18] Rats ingested 250mg or 454mg/(kg·d) through drinking water, a total of 13 Months later, no other abnormal reactions were seen except for a slight weight loss.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[19] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 8d (theoretical).

Molecular structure data

1. Molar refractive index: 25.24

2. Molar volume (cm³/mol): 108.1

3. Isotonic specific volume (90.2K ): 236.1

4. Surface tension (dyne/cm): 22.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 10.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 41.9

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 oxidants, strong reducing agents, strong bases

3. Polymerization hazards^[22] No aggregation

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, reducing agents and alkalis, 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. Obtained from the oxidation of 3-pentanol. The oxidation reaction is carried out at 90°C, filtered after the reaction, and then fractionated to collect the 101-104°C fraction, which is the finished product.

2. Its preparation method is: It is obtained by oxidation of 3-pentanol. It is commonly used to oxidize sodium dichromate in the presence of sulfuric acid. The oxidation temperature is 90°C. After the reaction is completed, the finished product is obtained by distillation.

Refining method: dry with barium oxide or calcium sulfate and then distill. You can also use calcium chloride to reflux for 2 hours, add fresh calcium chloride and leave it overnight, filter and then distill. High-purity 3-pentanone can be distilled in a distillation tower with a theoretical plate number of 100 at 93.33KPa and a reflux ratio of 100:1. The distillate is crystallized step by step, and calcium hydroxide is added for redistillation. The purity can be Up to 99.95%±0.01%.

3. Preparation method:

Preparation of manganese carbonate-pumice catalyst: Dissolve 70g manganese chloride tetrahydrate (0.35mol) in 100mL water, slowly add 38g anhydrous sodium carbonate (0.35mol) dissolved in 120mL water while stirring The solution. Filter the generated manganese carbonate precipitate and wash thoroughly with water. Transfer the solid matter to a large evaporating dish and add appropriate amount of water to make it viscous. Add an appropriate amount of pumice (4 to 8 mesh) and stir to make most of the sticky substance adhere to the pumice. 2-Pentanone (1): Heat the above catalyst in a heating tube at 360-400°C for 8 hours under nitrogen protection to convert manganese carbonate into manganese oxide. At 350～400℃��740g (10mL) of re-distilled propionic acid (2) was added dropwise to the catalyst from the dropping funnel at a rate of about 30 drops/min. It takes about 48 to 72 hours to complete the addition. The distilled liquid separated into two layers. The organic layer was separated, the aqueous layer was saturated with solid potassium carbonate, and the organic layer was separated. The organic layers were combined and treated with solid potassium carbonate to remove possible acid and water. Filter, fractionate, and collect the fractions at 101 to 103°C to obtain 250 g of 3-pentanone (1). The yield is 29%. ^[25]

Purpose

Used in medicine and organic synthesis. ^[24]

sodium nicotinate

Structural formula

Business number	016M
Molecular formula	C6H4NNaO2
Molecular weight	145.1
label	Pyridine-3-carboxylic acid sodium salt, 1,1-Dimethyl-4-phenylpiperazine sulfonate, DMPP

Numbering system

CAS number:54-86-4

MDL number:MFCD00064352

EINECS number:200-215-1

RTECS number:QT2060000

BRN number:None

PubChem number:24850330

Physical property data

None

Toxicological data

1. Acute toxicity: rat subcutaneous LD50: 5mg/kg; mouse subcutaneous LDLo: 3mg/kg; mouse intravenous LD50: 2900mg/kg 2. Reproductive toxicity: male mouse oral TDLo: 30mg/kg, 9-18 days later conception

Ecological data

None

Molecular structure data

1. Molar refractive index: 38.21

2. Molar volume (cm³/mol): 96.8

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 60.2

5. Polarizability (10-24cm3): 15.14

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 50.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 114

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

1,3-dibromo-2-propanol

Structural formula

Business number	02AQ
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	1,3-dibromoisopropanol, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-2-hydroxypropane, 1,3-Dibromo-isopropylalcohol, Multifunctional solvents, Raw materials for organic synthesis

Numbering system

CAS number:96-21-9

MDL number:MFCD00000216

EINECS number:202-489-8

RTECS number:UB0200000

BRN number:None

PubChem number:24863033

Physical property data

1. Properties: colorless oily liquid with special odor.

2. Density (g/mL, 25/4℃): 2.1202

3. Boiling point (ºC, normal pressure): 219 (partially decomposed)

4. Boiling point (ºC, 5kPa): 124

5. Boiling point (ºC, 0.9kPa): 82~83

6. Refractive index (25ºC): 1.5495

7. Flash point (ºC): 46

8. Solubility: soluble in alcohol and ether, insoluble in water.

9. Relative density (20℃, 4℃): 2.1364

10. Refractive index at room temperature (n²⁰): 1.5531

Toxicological data

1. Acute toxicity: Mouse intraperitoneal LD50: 150mg/kg;

2. Mutagenicity: Microbial Salmonella typhimurium mutation: 100μmol/plate; Cellular DNA inhibition: 1600μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

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: 6

8. Surface charge: 0

9. Complexity: 28

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 stereocentersNumber of � bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Irritating. It will oxidize and turn yellow if left in the air for a long time.

Storage method

None

Synthesis method

Obtained from the reaction of glycerol with red phosphorus and bromine. Mix glycerol and red phosphorus evenly, add bromine dropwise while stirring, and cause an exothermic reaction with a temperature of about 80°C. After adding the bromine, leave it overnight and distill under reduced pressure. The distillate is washed twice with 10% sea wave, dried with anhydrous sodium carbonate, filtered off the desiccant and then fractionated. The 110-112°C (2.66kPa) fraction is collected. Finished product.

Purpose

Used as solvent and organic synthesis intermediate.

isonicotinic acid hydrazine

Structural formula

Business number	016L
Molecular formula	C6H7N3O
Molecular weight	137.14
label	Isoniazid

Numbering system

CAS number:54-85-3

MDL number:MFCD00006426

EINECS number:200-214-6

RTECS number:NS1751850

BRN number:119374

PubChem number:24896031

Physical property data

1. Character:Colorless needle-like crystals. Odorless. The taste is slightly sweet and then bitter. It gradually deteriorates when exposed to light.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 171.4

5. Boiling point (ºC,Normal pressure): Undetermined

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility:Solubility:25℃, about in the water14%、40℃, about26%(aqueous solution is neutral), 25℃, about 2%, about10%, about 0.1% in chloroform0.1%. Almost insoluble in benzene and ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.86

2. Molar volume (m³/mol）：110.1

3. isotonic specific volume (90.2K):303.8

4. Surface Tension (dyne/cm):57.8

5. Polarizability（10^-24cm³):14.61

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 68

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 120

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

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

It is obtained by the condensation of isonicotinic acid and hydrazine hydrate. Dissolve isonicotinic acid in hydrazine hydrate, add the crude mother liquor from the previous batch, and distill under reduced pressure to 79-82℃(13.3-14.7kPa). Warm up to 129-130℃ , response 3h. Add half the amount of mother liquor to the reaction solution to dilute, add activated carbon to decolorize, and filter. The filtrate is cooled and crystallized in 10 ℃filter left and right, and the filter cake is washed with crude mother liquor to obtain crude isoniazid. Then it is recrystallized, activated carbon decolorized, filtered, and dried to obtain the finished product. Yield 90%.

Purpose

For biochemical research. High performance liquid chromatography fluorescence assay△⁴-3-Sterolones. pharmaceutical industry.
This product is used as the first choice anti-tuberculosis drug with high efficiency, low toxicity and low price. It is also used as electroplating additive and pharmaceutical intermediate. Isoniazid methane sulfonic acid can be produced by condensing nicotinamide and formaldehyde sodium bisulfite [13447-95-5]. Condenses with formaldehyde to form diisoniazid. This condensation reaction is more soluble and easier to proceed. Add formaldehyde to the isoniazid aqueous solution. mso-bidi-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA “>℃Left and right reactions It only takes half an hour. The condensation of isoniazid and vanillic acid is also carried out in aqueous solution, and the reaction temperature is 95℃left and right, producing isoniazid. These isoniazid derivatives are anti-tuberculosis drugs . Among the isoniazids, isoniazid has the best effect. Isoniazid has a weaker effect on tuberculosis bacteria, but is less toxic to the nervous system and liver than isoniazid.

2-amino-1-butanol

Structural formula

Business number	02AP
Molecular formula	C4H11NO
Molecular weight	89.14
label	(±)-2-amino-1-butanol, Butanolamine, (±)-2-Amino-1-butanol, Butanolamine

Numbering system

CAS number:96-20-8

MDL number:MFCD00008095

EINECS number:202-488-2

RTECS number:EK9625000

BRN number:1098274

PubChem number:24846021

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 0.944

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

4. Melting point (ºC): -2

5. Boiling point (ºC, normal pressure): 178

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

7. Refractive index (n²⁰): 1.453

8. Flash point (ºC): 107

9. Specific rotation Degree (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): 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 compared with Mixable with water, soluble in alcohol and ether. It smells like ammonia.

Toxicological data

1. Acute toxicity: Rat oral LD50: 2300mg/kg; mouse intraperitoneal LDLo: 250mg/kg; mouse intravenous LD50: 316mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.60

2. Molar volume (cm³/mol): 96.1

3. Isotonic specific volume (90.2K ): 234.4

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10-24cm3): 10.15

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 30.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenter Number of stereocenters: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Total Number of price key units: 1

Properties and stability

1. Avoid contact with strong oxidants and acids.

2. It is harmful and corrosive when taken orally and can cause burns.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the chlorination addition reaction of butene-1 with acetonitrile and chlorine, followed by hydrolysis, alcoholization and alkalization. With the exception of the alkalizing operation, the process is carried out continuously in the pipelined unit in the following sequence. The purity of Butene-1 is 50-80%. The molar ratio of the chlorination reaction is butene-1: chlorine: acetonitrile = 1: 0.85: 7-8. The reaction temperature is 40-50°C, and the feed flow rate is 2.5-3.0kg/h. After the chlorination reaction is completed, the acetonitrile and dichlorobutane in the reaction are distilled and recovered using an acetonitrile recovery tower. Then carry out alcoholysis reaction, add the distilled reaction liquid to hydrochloric acid and ethanol equivalent to the weight of butene-1, feed at normal pressure, the temperature at the bottom of the tower is 104°C, the temperature at the top of the tower is 72-75°C, and the reaction is carried out while steaming The resulting mixture of ethyl acetate, water and ethanol was produced. The alcoholysis reaction liquid is alkalized with sodium hydroxide and distilled to obtain crude 2-aminobutanol. Finally, products with a content of more than 95% are obtained by fractionation under reduced pressure.

Purpose

1. Used to prepare emulsifiers, surfactants, vulcanization accelerators, organic synthesis, and acid gas absorbers. After separation, (+) 2-aminobutanol is obtained, which is used to produce the anti-tuberculosis drug ethambutol.

2. Organic synthetic acid gas absorbent.

1,1-Dimethyl-4-phenylpiperazinium iodide

Structural formula

Business number	016K
Molecular formula	C12H19IN2
Molecular weight	318.20
label	1-Methyl-4-phenylpiperazinium 1-Methiodide

Numbering system

CAS number:54-77-3

MDL number:MFCD00011976

EINECS number:200-213-0

RTECS number:TM3385000

BRN number:3746109

PubChem number:24277832

Physical property data

1. Character:Crystal.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 234~238

5. Boiling point (ºC,Normal pressure): Undetermined

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined.

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 18500ug/kg; mouse subcutaneous LD50: 1030 mg/kg; mouse intravenously LD50: 1600ug/kg; mouse intramuscular LD50: 28mg/kg;
Rabbit vein: 1 mg/kg

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 173

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: 2

Properties and stability

None

Storage method

This product should be kept sealed in a cool place.

Synthesis method

None

Purpose

For biochemical research. Ganglionic stimulants.

Pilocarpine hydrochloride

Structural formula

Business number	016J
Molecular formula	C11H16N2O2·HCl
Molecular weight	244.72
label	Pilocarpine hydrochloride, (3S,4R)-4,5-Dihydro-3-ethyl-4-(1-methyl-1H-imidazol-5-ylmethyl)-2(3H)-furanone hydrochloride, (3S,4R)-4,5-dihydro-3-ethyl-4-(1-methyl-1H-imidazole-5-methyl)-2(3H)furanone hydrochloride

Numbering system

CAS number:54-71-7

MDL number:MFCD00012722

EINECS number:200-212-5

RTECS number:TK1450000

BRN number:4034491

PubChem number:24277862

Physical property data

1. Properties: White crystal. Slightly bitter. Hygroscopic. Sensitive to light.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 204～205

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [ α]_D¹⁸+91° (C=2)

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined

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

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

19. Solubility: 1g product is soluble in 0.3ml water, 3ml ethanol, 366ml chloroform, and insoluble in ether.

Toxicological data

1. Acute toxicity: Men, eye contact TDLo: 200ug/kg/7H-I; mouse abdominal LD50: 203mg/kg; rat subcutaneous LD50: 230 mg/kg; mouse oral LD50: 200 mg/kg; small Mouse abdominal LD50: 155mg/kg; Mouse subcutaneous: 200 mg/kg; Mouse intravenous LD50: 150 mg/kg; Guinea pig arterial LDLo: 20 mg/kg; Pigeon intravenous LDLo: 353 mg/kg1, 2. Reproductive toxicity: Male rat subcutaneous TDLo: 130mg/kg, conception after 7-19 days; female rabbit subcutaneous TDLo: 20mg/kg, conception after 24-27 days; male cow subcutaneously: 800ug/kg 1 day before mating

Ecological data

None

Molecular structure data

1. Molar refractive index: 57.02

2. Molar volume (cm³/mol): 170.1

3. Isotonic specific volume (90.2K): 433.1

4. Surface tension (dyne/cm): 41.9

5. Polarizability (10-24cm3): 22.60

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 44.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 245

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

Biochemical research.

1,2,3-Trichloropropene (cis-trans isomer mixture)

Structural formula

Business number	02AN
Molecular formula	C3H3Cl3
Molecular weight	145
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-19-5

MDL number:None

EINECS number:None

RTECS number:UD2450000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.414

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 142

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.5030

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 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) distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water. Soluble in ethanol and chloroform.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 616mg/kg; Rat inhalation LCLo: 500ppm/4H; Rabbit skin contact LD50: 640μL/kg;

3 , Other multi-dose toxicity: rats inhaled TCLo: 36ppm/6H/4W-C;

4. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 1μmol/plate;

DNA inhibition of human HeLa cells: 1700μmol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.39

2. Molar volume (cm³/mol): 105.6

3. Isotonic specific volume (90.2K ): 250.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability (10-24cm3): 12.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5, Number of tautomers:

6, Topological molecular polar surface area (TPSA): 0

7 , Number of heavy atoms: 6

8, Surface charge: 0

9, Complexity: 57.1

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic, irritating to human lungs and stomach. Because the product contains a small amount of chloroacetone, it has tear-inducing properties. Protective equipment should be worn during operation and should be replaced immediately if it is attached to clothing.
　

Storage method

For personal use, it is transported by pipeline; for export, it can be packed in iron drums.

Synthesis method

The preparation method is to add tetrachloropropane and ethanol into the reaction kettle, stir and heat to reflux, add potassium hydroxide in batches within 1 hour, complete the addition and reflux for 2 hours, cool, filter, and wash the filtrate twice with water. The water layer is extracted with dichloroethane, combined with the oil layer, desolvated, and distilled under reduced pressure. The 74-91°C/13.3 kPa fraction is collected as the finished product.

Purpose

Used as an intermediate for the herbicide oatmein.

It is mainly used as an intermediate for the pesticides and herbicides Ovenamidine and Odontamine No. 1, and is also a raw material for manufacturing special plastics.

sodium thiomersal

Structural formula

Business number	016H
Molecular formula	C9H9HgNaO2S
Molecular weight	404.81
label	thimerosal, Thimerosal

Numbering system

CAS number:54-64-8

MDL number:MFCD00013062

EINECS number:200-210-4

RTECS number:OV8400000

BRN number:8169555

PubChem number:24900257

Physical property data

1. Character:Colorless crystal or milky white crystalline powder. Stable in air but not in sunlight

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): Zhan232- 233℃

5. Boiling point (ºC,Normal pressure): Undetermined

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC):250

9. Specific optical rotation (º):Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined

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

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

19. Solubility:1gThe product is dissolved in About1mlWater, about8mlEthanol. Almost insoluble in ether and benzene. 1%Aqueous solutionpHAbout6.7. The solution can be addedETDAAs a stabilizer.

Toxicological data

None

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 65.4

7. Heavy Number of atoms: 14

8. Surface charge: 0

9. Complexity: 180

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: 2

Properties and stability

None

Storage method

None

Synthesis method

Prepared from the reaction of phosphorus thiol benzoic acid and ethylmercuric chloride

Purpose

is a disinfectant and antiseptic. It has antibacterial and antimycobacterial effects and is more effective than mercurochrome. It is weaker than mercury chloride, less toxic and irritating. For external use as a skin and mucous membrane disinfectant. (Used for skin wound disinfection, eye and nose mucosal inflammation, urethral lavage, and skin fungal infections.)

1,2,3-Trichloropropane

Structural formula

Business number	02AM
Molecular formula	C3H5Cl3
Molecular weight	147
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-18-4

MDL number:MFCD00000946

EINECS number:202-486-1

RTECS number:TZ9275000

BRN number:1732068

PubChem number:24869995

Physical property data

1. Properties: colorless to light yellow liquid with chloroform smell. ^[1]

2. Melting point (℃): -14.7^[2]

3. Boiling point (℃): 156.8^[3]

4. Relative density (water=1): 1.39 (20℃)^[4]

5. Relative vapor density (air = 1): 5.0^[5]

6. Saturated vapor pressure (kPa): 1.33 (46℃)^[6]

7. Heat of combustion (kJ/mol): -1733.0^[7]

8. Critical pressure (MPa): 3.87^[8]

9. Octanol/water partition coefficient: 2.27^[9]

10. Flash point (℃): 71.1 (CC); 82.2 (OC) ^[10]

11. Ignition temperature (℃): 304^[11]

12. Explosion upper limit (%): 12.6^[12]

13. Explosion lower limit (%): 3.2^[13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether, oils, lipids, and paraffin. ^[14]

15. Viscosity (mPa·s, 20ºC): 0.2505

16. Flash point (ºC, closed): 73.3

17. Flash point (ºC, open): 78.9

18. Vapor pressure (kPa, 9.0ºC): 0.13

19. Vapor pressure (kPa, 46.0ºC ): 1.33

20. Heat of evaporation (KJ/mol, b.p.): 40.56

21. Heat of combustion (KJ/mol, liquid): 1735.9

22. Specific heat capacity (KJ/(kg·K), 20ºC): 1.235

23. Volume expansion coefficient (K^-1, 20ºC): 0.00096

24. Relative density (25℃, 4℃): 1.3832

25. Refractive index at room temperature (n²⁵): 1.4812

26. Solubility Parameter (J·cm^-3)^0.5: 20.148

27.van der Waals area (cm²·mol ^-1): 8.690×10⁹

28. van der Waals volume (cm³·mol^-1): 62.720

29. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -182.9

30 .Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -230.6

31. Liquid phase standard hot melt (J·mol^-1·K^-1): 172.4

Toxicological data

1. Acute toxicity^[15]

LD50: 108μl (150mg)/kg (rat oral); 369mg/kg ( Mouse oral); 372μl (517mg)/kg (rabbit transdermal)

LC50: 3400mg/m³ (mouse inhalation, 2h)

2. Irritation^[16]

Rabbit transdermal: 500μl (24h), mild irritation.

Rabbit eye: 100μl, moderate irritation.

3. Mutagenicity ^[17] Microbial mutagenicity: Salmonella typhimurium 500ng/dish. DNA damage: human lymphocytes 2mmol/L. Cytogenetic analysis: Rats inhaled 800μg/L. Sister chromatid exchange: hamster lung 300 μmol/L.

4. Carcinogenicity^[18] IARC Carcinogenicity��Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity^[19]

LC50: 42mg/L (7d) (Rainbow killifish); 109mg/L (48h) (Medaka)

EC50: 45mg/L (24h) (Daphnia)

2. Biodegradability ^[20]

Aerobic biodegradation (h): 4320~8640

Anaerobic biodegradation (h): 17280~34560

3. Non-biodegradability^[21]

Photooxidation half-life in air (h): 61~613

First-order hydrolysis half-life (h ): 44

4. Other harmful effects ^[22] This substance is harmful to the environment and has an accumulation effect in groundwater.

Molecular structure data

1. Molar refractive index: 30.45

2. Molar volume (cm³/mol): 112.5

3. Isotonic specific volume (90.2K ): 264.2

4. Surface tension (dyne/cm): 30.3

5. Polarizability: 12.07

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

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 is slightly corrosive to metals. When water is present, it decomposes into highly corrosive hydrogen chloride. Light can accelerate this decomposition. The acidity of 1,2,3-trichloropropane that has been stored or recycled for a long time should be checked before use. Toxic gases are produced during pyrolysis or combustion, so contact with red-hot objects should be avoided.

2. When heated with solid potassium hydroxide, hydrogen chloride is removed, and the main product of the reaction is 1,3-dichloropropene and a small amount of 2,3-dichloropropene. It is heated under pressure with water or sodium bicarbonate aqueous solution in the presence of copper to generate glycerin.

3. Stability^[23] Stable

4. Incompatible substances^[24] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact^[25] Moist air, light, heat

6. Polymerization hazard^[26] No polymerization

7. Decomposition products^[27] Hydrogen chloride

Storage method

Storage Precautions^[28] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. α-Propylene chloride chlorination method: Propylene is chlorinated at high temperature to obtain allyl chloride. After washing and separation, it is then chlorinated at low temperature and fractionated to obtain the finished product.

2. Dichloroisopropanol Law.

Purpose

1. Used to produce pesticides, organic synthesis, and gas chromatography comparison samples. Used as a paint stripper for varnishes and coatings, and a solvent for engine cleaning. It can also be used as a raw material for pesticides such as chlormequat and Oat Di No. 1.

2. Used as solvent and intermediate. ^[29]