PU Technology – Page 45

carbon tetrachloride

Structural formula

Business number	017B
Molecular formula	CCl4
Molecular weight	153.82
label	Tetrachloromethane, Perchloromethane, Tetrachloromethane, Perchloromethane, Benzimoform, Aliphatic halogenated derivatives

Numbering system

CAS number:56-23-5

MDL number:MFCD00000785

EINECS number:203-453-4

RTECS number:203-453-4

BRN number:1098295

PubChem number:24857387

Physical property data

1. Properties: Colorless, transparent and volatile liquid with a special aromatic odor.

2. Boiling point (ºC, 101.3kPa): 76.72

3. Melting point (ºC): -22.92

4. Relative density (g/mL, 20/4ºC): 1.5942

5. Refractive index (n20ºC): 1.4604

6. Viscosity (mPa·s, 20ºC): 0.965

7. Heat of evaporation (KJ/mol, b.p.): 29.982

8. Heat of fusion (KJ/mol): 2.433

9. Heat of formation (KJ/mol, 25ºC, liquid): 135.5

10. Heat of combustion (KJ/mol, 25ºC, liquid): 258.24

11. Specific heat capacity (KJ/(kg·K), 20ºC): 0.866

12. Critical temperature (ºC): 283.15

13. Critical pressure (MPa): 4.56

14. Boiling point rise constant: 4.88

15 . Conductivity (S/m, 18ºC): 4×10^-18

16. Volume expansion coefficient (K^-1, 20ºC): 0.00127

17. Solubility: Miscible with most organic solvents such as water, alcohol, ether, petroleum ether, naphtha, glacial acetic acid, carbon disulfide, chlorinated hydrocarbons, etc.

18. Relative density (25℃, 4℃): 1.5846

19. Refractive index at room temperature (n²⁵): 1.4573

20. Vapor pressure (kPa, 20ºC): 11.9102

21. Critical density (g·cm^-3): 0.557

22. Critical Volume (cm³·mol^-1): 276

23. Critical compression factor: 0.272

24. Eccentricity factor :0.193

25. Lennard-Jones parameter (A): 7.949

26. Lennard-Jones parameter (K): 633.6

27. Solubility parameter (J·cm^-3)^0.5：17.577

28. van der Waals area (cm²·mol^-1): 7.280×10⁹

29. van der Waals volume (cm³·mol^{– 1}): 52.300

30.p; Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -95.8

31. Gas phase standard entropy (J·mol^-1·K^-1): 310.02

32. Gas phase standard free energy of formation (kJ·mol^-1): -53.5

33. Gas phase standard hot melt (J·mol^-1·K^-1): 83.43

34. Liquid phase standard claims heat (Enthalpy) (kJ·mol^-1): -128.41

35. Liquid phase standard entropy (J·mol^-1·K^-1): 216.19

36. Liquid phase standard free energy of formation (kJ·mol^-1): -60.50

37 . Liquid phase standard hot melt (J·mol^-1·K^-1): 131.4

Toxicological data

1. Acute toxicity^[1]

LD50: 2350mg/kg (rat oral); 5070mg/kg (rat oral Skin)

LC50: 50400mg/m³ (rat inhalation, 4h)

2. Irritation ^[2]

Rabbit transdermal: 4 mg, mild irritation.

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

3. Subacute and chronic toxicity ^[3] Long-term low-dose exposure to this product mainly damages the liver and kidneys.

4. Mutagenicity ^[4] Microbial mutagenicity: Salmonella typhimurium 20μl/L. DNA damage: mouse oral administration: 335 μmol/kg. Sex chromosome deletion and non-disjunction: hamster lung 1600 μmol/L. Unprogrammed DNA synthesis: 100mg/kg orally administered to mice. DNA inhibition: 2g/kg orally administered to mice.

5. Teratogenicity^[5] Inhalation of the lowest toxic dose (TCLo) 300ppm (7h) in rats 6 to 15 days after pregnancy can cause musculoskeletal damage Phylogenetic abnormalities. The lowest toxic dose (TCLo) of 2384 mg/kg was administered parenterally to rats on the 18th day after pregnancy, causing developmental malformation of the hepatobiliary system.

6. Carcinogenicity ^[6] IARC Carcinogenicity Comment: G2B, suspected human carcinogen.

7. Others^[7] The lowest oral toxic dose in rats (TDLo): 2g/kg (gestation 7~8d), causing implantation Mortality rate increases after admission. The lowest oral toxic dose (TDLo) in rats was 3691 mg/kg (male, 10 days), causing abnormalities in the testicles, epididymis and vas deferens.

Ecological data

1. Ecotoxicity^[8]

LC50: 27~125mg/L (96h) (bluegill sunfish); 20.8~ 41.4mg/L (96h) (fathead minnow); 45mg/L (96h) (green algae)

IC50: 600mg/L (72h) (algae)

2. Biodegradability^[9]

Aerobic biodegradation (h): 4032~8640

Anaerobic biodegradation ( h): 168~672

3. Non-biodegradability^[10]

Photooxidation half-life in air (h ): 1.60×10⁴~1.60×10⁵

First-level hydrolysis half-life (h): 7000

4. Other harmful effects ^[11] Carbon tetrachloride is a highly accumulating substance that can accumulate in the livers of mammals and can cause liver cancer in salmon. This substance has an ozone depletion potential (ODP) of 1.1 and is extremely destructive to the atmospheric ozone layer.

Molecular structure data

1. Molar refractive index: 26.04

2. Molar volume (cm³/mol): 90.6

3. Isotonic specific volume (90.2K ): 220.7

4. Surface tension (dyne/cm): 35.2

5. Polarizability (10^-24cm³): 10.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

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: 5

8. Surface charge: 0

9. Complexity: 19.1

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. Stability^[12] Stable

2. Incompatible substances^[13] Active metal powder, strong oxidant

3. Conditions to avoid contact^[14] Humid air, light

4. Hazards of aggregation^[15] No aggregation

Storage method

Storage Notes^[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. Keep container tightly sealed. They should be stored separately from oxidants, active metal powders, and food chemicals, and avoid mixed storage. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Methane thermal chlorination method: Methane and chlorine are mixed, and a thermal chlorination reaction occurs at 400 to 430°C to obtain crude product and by-product hydrochloric acid. The crude product is neutralized, dried, and distilled to purify to obtain the finished product.

In addition to hydrochloric acid, the by-products include chloroform, tetrachloroethylene and hexachloroethane, all of which can be recycled and sold.

2 .Carbon disulfide method uses iron as a catalyst to react chlorine and carbon disulfide at 90 to 100°C. The reaction product is fractionated, neutralized, and distilled to obtain the finished product. This method requires less investment and the product is easy to purify, but the cost is high and the equipment is seriously corroded.

3. Methane oxychlorination method has high chlorine utilization rate. No pollution from hydrogen chloride and waste halogenated hydrocarbons.

4. The high-pressure chlorination method avoids the production of tetrachlorethylene. 5. The methanol hydrochlorination method has good quality and high economic benefits. , both dichloromethane and chloroform can be co-produced with tetrachloromethane

6. Combine 100L industrial carbon tetrachloride, 15L 95% ethanol, 1.5g 42% sodium hydroxide and lead acetate. Mix, stir and heat to boil until the sulfide content test is passed. Then add water and wash it for more than three times. Discard the water layer and add concentrated sulfuric acid (10kg of sulfuric acid per 100kg of carbon tetrachloride). Stir and pickle until the sulfuric acid test passes. Then wash with water. After three times, add 5% sodium hydroxide solution, stir thoroughly and let it stand. Discard the water layer and repeat alkali washing until the acidity is qualified. Add an appropriate amount of anhydrous calcium chloride and a small amount of anhydrous to the carbon tetrachloride that has passed the alkali washing. Sodium carbonate, let it stand fully, filter out the desiccant, distill it under normal pressure, and collect the 76-77.5°C fraction, which is the finished product.

Purpose

1. Mainly used as excellent solvents, dry cleaning agents, fire extinguishing agents, refrigerants, spice leaching agents and pesticides, etc.

2. It can be used to synthesize monomers of Freon, nylon 7, and nylon 9; it can also be used to prepare chloroform and drugs; it can be used as a lubricant in metal cutting.

3. Used as analytical reagents, such as standards and solvents for measuring chlorine. Also used as a cleaning agent, extraction solvent, and pesticide.

4. Used in organic synthesis as solvent, refrigerant, chlorinating agent for organic matter, leaching agent for spices, degreasing agent for fibers, etc. ^[17]

L-isoleucine

Structural formula

Business number	01HE
Molecular formula	C6H13NO2
Molecular weight	131.17
label	α-amino-β-methylvaleric acid, L-isofluorescent amino acid, isoleucine, L-2-Amino-3-methylpentanoic acid, (2S,3S)2-Amino-3-methylpentanoic acid, L-a-Amino-b-methylvaleric Acid, L-2-Amino-3-methylvaleric Acid, nutritional supplements, Intermediates

Numbering system

CAS number:73-32-5

MDL number:MFCD00064222

EINECS number:200-798-2

RTECS number:NR4705000

BRN number:1721792

PubChem number:24902116

Physical property data

1. Properties: White crystal flakes or crystalline powder, which can form rhombus leaves or flake crystals when crystallized in ethanol. Odorless, slightly bitter. 2. Density (g/mL, 25/4℃): 1.035

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

4. Melting point (ºC): 284 (dec.)(lit.)

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

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

7. Refractive index: 40.5 ° (C=4, 6mol/L HCl)

8. Flash point (ºC): 168-170

9. Specific rotation (º): 41 º (c=4, 6N HCl)

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: Solubility in water is 41.2 g/L (25°C), insoluble in hot alcohol (0.13% at 80°C) and hot acetic acid, insoluble in ether

Toxicological data

Acute toxicity: rat abdominal LD50: 6822 mg/kg; mutagenicity: human lymphocyte sister chromatid exchange test system: 10 mg/L;

Ecological data

None

Molecular structure data

1. Molar refraction��: 34.86

2. Molar volume (cm³/mol): 126.6

3. Isotonic specific volume (90.2K): 316.4

4. Surface tension (dyne/cm): 39.0

5. Polarizability (10^-24cm³): 13.82

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Topological molecular polar surface area (TPSA): 63.3

6. Number of heavy atoms: 9

7. Surface charge: 0

8. Complexity: 103

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. Found in flue-cured tobacco leaves and burley tobacco leaves.

2. The L-body has a bitter taste.

Storage method

Sealed packaging in brown glass bottles. Store in a cool, dry place away from light.

Synthesis method

1. It is obtained from sugar, ammonia and D-threonine through fermentation of S. marcescens. Or it can be obtained by using sugar, ammonia and α-aminobutyric acid as raw materials, fermenting it with Pediococcus xanthus or Citrobacter striatum and then refining it.

2. Bacteria culture and fermentation fermentation broth filter the upper liquid oxalic acid, and H2SO4 filters the filtrate for adsorption.

3. Elution, concentration of eluate, distillation under reduced pressure, decolorization, concentration under pressure, distillation, neutralization of ammonia solution, precipitation, purification and crystallization.

4. Dry the finished product of L-isoleucine at 105℃.

5. Tobacco: BU, 22; FC, 21; Synthesis: It can be hydrolyzed and refined from proteins such as corn protein. It can also be synthesized chemically.

Purpose

Can be used as a nutritional supplement to fortify various foods. It can also be used in medicine as an ingredient in amino acid preparations.

2,4-di-tert-butylphenol

Structural formula

Business number	02BF
Molecular formula	C14H22O
Molecular weight	206.33
label	None

Numbering system

CAS number:96-76-4

MDL number:MFCD00008828

EINECS number:202-532-0

RTECS number:SK8260000

BRN number:1910383

PubChem number:24861534

Physical property data

1. Properties: Brown-yellow solid.

2. Density (g/mL, 20℃): 0.887

3. Solid phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -8269.89

4. Melting point (ºC): 56

5. Boiling point (ºC, normal pressure): 264

6. Solid state standard claims heat (Enthalpy) (kJ·mol^-1): -383.4

7. Refractive index at room temperature (n²⁰): 1.5080

8. Flash point (ºC): 115

9. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -8356.60

10. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -296.7

11. Vapor pressure (mmHg, 84.5ºC): 1

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) partition coefficient: Undetermined

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

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

19. Solubility: Soluble in methanol and ether, very slightly soluble in water.

Toxicological data

Acute toxicity: mouse peritoneal cavity LD50: 25mg/kg; mouse intravenous injection LD50: 100mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 64.90

2. Molar volume (cm³/mol): 221.2

3. Isotonic specific volume (90.2K ): 518.3

4. Surface tension (dyne/cm): 30.1

5. Polarizability (10-24cm3): 25.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.9

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: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 206

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

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is derived from the alkylation reaction of phenol and isobutylene.

Purpose

It can be used as an intermediate for antioxidants, stabilizers and ultraviolet absorbers.

2-naphthoic acid

Structural formula

Business number	025S
Molecular formula	C11H8O2
Molecular weight	172.18
label	Beta-naphthoic acid, β-Naphthalenecarboxylic acid, 2-Maythic acid, 2-Carboxynaphthalene

Numbering system

CAS number:93-09-4

MDL number:MFCD00004101

EINECS number:202-217-8

RTECS number:QL1050000

BRN number:972039

PubChem number:24886079

Physical property data

1. Character: white flake or needle crystal

2. Relative density (25℃, 4℃): 1.077¹⁰⁰

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

4. Melting point (ºC): 185

5. Boiling point (ºC, normal pressure): >300

6. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5239.5

7. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -232.5

8. Flash point (ºC): 205

9. Crystalline phase standard heat of combustion (enthalpy) (kJ·mol^-1): -5125.9

12. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): – 346.1

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Not determined

13. Combustion Heat (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: Soluble in ether and alcohol, slightly soluble in hot water.

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: effects of irritation.

Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard class 1 (German Regulation) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 51.02

2. Molar volume (cm³/mol): 136.0

3. Isotonic specific volume (90.2K ):373.2

4. Surface tension (dyne/cm): 56.5

5. Polarizability (10^-24cm³) ：20.22

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 200

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

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

（1) to β –Methylnaphthalene is used as raw material and is obtained by liquid phase air oxidation; (2) is based on β-Naphthylamine is used as raw material, diazotized with sodium nitrite in hydrochloric acid solution, reacted with copper cyanate to form naphthalene nitrile, neutralized in alkaline aqueous solution, and finally acidolyzed with acetic acid. .

Purpose

Used as raw material for photographic film base; in photosensitive resin, used for printed circuit boards, plate-making films, photoresists, and photosensitizers agent; modified additive for special resins; also used as plant growth regulator and dye raw material.

Melatonin

Structural formula

Business number	01HD
Molecular formula	C13H16N2O2
Molecular weight	232.28
label	melatonin, N-Acetyl-5-methoxytryptamine, N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide, 3-(N-Acetyl-2-aminoethyl)-5-methoxyindole, N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide, whitening cosmetics

Numbering system

CAS number:73-31-4

MDL number:MFCD00005655

EINECS number:200-797-7

RTECS number:AC5955000

BRN number:205542

PubChem number:24278103

Physical property data

1. Appearance: White or off-white crystalline powder

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 116.5-118 (lit.)

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. Oil-water (octanol/water) distribution Log value of coefficient: Uncertain

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

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

19. Solubility: Uncertain

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 67.64

2. Molar volume (cm³/mol): 197.6

3. Isotonic specific volume (90.2K): 516.5

4. Surface tension (dyne/cm): 46.6

5. Polarizability (10^-24cm³): 26.81

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: 4

5. InterconversionNumber of isomers: 2

6. Topological molecule polar surface area 54.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 270

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12 .The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Store in a cool and dry place.

Synthesis method

1. Melatonin exists in the pineal gland of the mammalian brain. The general method is to freeze-dry the pineal gland of the bovine brain, grind it into powder, and remove it with petroleum ether. Fat, mix evenly with deionized water to form a slurry. After centrifugation, take the supernatant and extract it with an equal volume of ethyl acetate. The extract is vacuum dried to obtain crude white melatonin, which is then recrystallized. Then you get the best product.

Purpose

1. Mainly used in whitening and moisturizing cosmetics, and also commonly used in hair growth products. The amount added to cosmetics is 0.05%.

3,3′-diaminodipropylamine

Structural formula

Business number	017A
Molecular formula	C6H17N3
Molecular weight	131.22
label	3,3′-Iminodipropylamine, N-(3-Aminopropyl)-1,3-propanediamine, Dipropylenetriamine, Norspermidine, (NH2CH2CH2CH2)2NH

Numbering system

CAS number:56-18-8

MDL number:MFCD00008214

EINECS number:200-261-2

RTECS number:JL9450000

BRN number:1071254

PubChem number:24896102

Physical property data

1. Characteristics: Colorless liquid.

2. Density ( g/mL,25/4℃) ：0.938

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

4. Melting point ( ºC): -14

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

6. Boiling point ( ºC, 6.67kPa): 151

7. Refractive index: 1.4810

8. Flash Point (ºC):118

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not OK

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

12. Saturation 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/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/V): Not OK

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

19. Solubility: soluble in water and polar organic solvents.

Toxicological data

1, skin or eyes Irritation: Rabbit, skin contact, open irritation test, 470mg, moderate reaction; Rabbit, eye contact, standard Draize test, 47mg, strong reaction
2, acute toxicity: rat oral LD50: 738mg /kg; Mouse oral administration LD50: 435mg/kg; Rabbit oral administration LD50: 210mg/kg; Rabbit, skin contact LD50: 110ul/kg；
Rat subcutaneous LDLo: 200mg/kg; guinea pig oral LD50 ：258mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 40.51

2. Molar volume (m³ /mol):143.7

3. isotonic specific volume (90.2K):356.8

4. Surface Tension (dyne/cm):37.9

5. Polarizability（10^-24cm³):16.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 64.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 41.6

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 in a dry and dark place .

Synthesis method

None

Purpose

Affinity chromatography analysis of meta-amines. Intermediates for the manufacture of soap, dyes, rubber, and chemicals. Emulsifier. Pesticides and medicines.

2-tert-butyl-4-ethylphenol

Structural formula

Business number	02BE
Molecular formula	C12H18O
Molecular weight	178.27
label	2-(1,1-dimethylethyl)-4-ethylphenol, 2-(1,1-Dimethylethyl)-4-ethyl-pheno

Numbering system

CAS number:96-70-8

MDL number:MFCD00069413

EINECS number:202-526-8

RTECS number:TY3605000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.939

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

4. Melting point (ºC): 41-44

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

6. Boiling point ( ºC, 50mmHg): 178

7. Refractive index: not determined

8. Flash point (ºC): not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 56.07

2. Molar volume (cm³/mol): 187.3

3. Isotonic specific volume (90.2K ): 446.9

4. Surface tension (dyne/cm): 32.3

5. Polarizability (10-24cm3): 22.22

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4

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: 3

6. Topological molecular polar surface area (TPSA): 20.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 157

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 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

Cystamine dihydrochloride

Structural formula

Business number	0179
Molecular formula	(H2NCH2CH2S)2·2HCl
Molecular weight	225.2
label	Cystamine dihydrochloride, 2,2′-Diaminodiethyl disulfide dihydrochloride, 2,2′-Dithiobis(ethylamine) dihydrochloride, Decarboxycystine dihydrochloride

Numbering system

CAS number:56-17-7

MDL number:MFCD00012905

EINECS number:200-260-7

RTECS number:KR7260000

BRN number:3616850

PubChem number:24893096

Physical property data

1. Characteristics: White needle-like or flake crystals.

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

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

4. Melting point ( ºC): 203~214

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): Not OK

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

12. Saturation 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/Water) partition coefficient pair Value: Undetermined

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

18. Lower explosion limit (%,V/V): Not OK

19. Solubility: easy to deliquesce. Easily soluble in water, slightly soluble in hot ethanol and ether.

Toxicological data

1, acute toxicity: rat oral LD50: 896mg/kg; rat subcutaneously LDLo: 200mg/kg; mouse via Oral LD50: 874mg/kg; mouse abdominal cavity LD50: 405mg/kg;
Cat subcutaneous LDLo: 200mg/kg; guinea pig subcutaneous LDLo：300mg/kg
2, reproductive toxicity: female rats Oral TDLo: 1250mg/kg, 13-17 days later to conceive SPAN>

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 43.64

2. Molar volume (m³/mol):129.8

3. isotonic specific volume (90.2K):350.6

4. Surface Tension (dyne/cm):53.1

5. Polarizability（10^-24cm³):17.30

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):52

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity ：37

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

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

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

For biochemical research, heparin antagonist, fructose bisphosphatase activation. Pharmaceuticals.

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adenine

Structural formula

Business number	01HC
Molecular formula	C5H5N5
Molecular weight	135
label	1H-Purine-6-amine, 6-aminourea ring, 6-aminopurine, glandular urine ring, adenoidin, pancreatic acid, Vitamin B4, 6-Aminopurine, 6-Amino-1H-purine, 9H-Purin-6-ylamine, 3,6-Dihydro-6-iminopurine, 6-Aminopurine, Vitamin B4, Plant Growth Regulator, Heterocyclic compounds

Numbering system

CAS number:73-24-5

MDL number:MFCD00041790

EINECS number:200-796-1

RTECS number:AU6125000

BRN number:5777

PubChem number:24891349

Physical property data

1. Properties: White fine powder crystals with a strong salty taste. The industrial product is slightly yellow crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): >360 (lit.)

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): 220

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 Properties: Insoluble in cold water (0.5 g/L, 20 ºC), soluble in boiling water, acid and alkali, slightly soluble in ethanol, insoluble in ether and chloroform.

Toxicological data

Rat oral LD50: 745mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 37.03

2. Molar volume (cm³/mol): 83.8

3. Isotonic specific volume (90.2K ): 278.9

4. Surface tension (dyne/cm): 122.7

5. Polarizability (10^-24cm³): 14.68

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: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 8

6. Topological molecule polar surface area 80.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 127

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

The production workshop should have good ventilation, equipment should be sealed, and operators should wear protective equipment.

Storage method

Stored in a cool, dry and dark place. Packed in iron drums lined with polyethylene plastic bags. Store in a cool, ventilated and dry place. Heat, moisture and sun protection. Store and transport according to regulations on toxic chemicals.

Synthesis method

4,6-Dichloro-5-nitropyrimidine is ammoniated with ammonia to obtain 4,6-diamino-5-nitropyrimidine, which is then cyclized with formic acid, formamide and sodium thiosulfate. . The process is as follows: Dissolve 4,6-dichloro-5-nitropyrimidine in ethanol, heat to 75-78°C and reflux for 0.5h, add ammonia water, and then raise the temperature and reflux for 1.5h. Cool, filter, wash with water and dry to obtain 4,6-diamino-5-nitropyrimidine (amide). Add formamide, water, and ammonia to the reaction tank. Raise the temperature to 100-130℃ and add insurance powder in batches. After the addition is completed, lower the temperature to 100°C, add formic acid, then raise the temperature to 170°C and keep it warm for 2 hours. The solvent was recovered by distillation under reduced pressure. After steaming, add water to dissolve while hot, and add activated carbon to decolorize twice. Adjust the pH to 8-9 with ammonia water, cool, and a light yellow solid will precipitate. Filter and wash with water until there is no sulfate radical. Dry to obtain adenine. Adenine is also recovered as a by-product of the glutamate fermentation process. The industrial product is slightly yellow crystal.

Method 1. Synthesis method using hypoxanthine as raw material
Preparation of 6-chloropurine: 24g hypoxanthine boutique, 80ml dimethylaniline and 300ml phosphorus oxychloride, 150℃ oil bath, reflux for 50 minutes, change the water bath, heat to 70-80°C, and concentrate in vacuum until no more steam can be evaporated. Pour the concentrated solution into 300g ice cubes, stir vigorously until completely dissolved, neutralize with 10mol/L sodium hydroxide solution to pH 11-12, extract with toluene until the toluene layer is colorless, adjust the water with 10mol/L sodium hydroxide in the middle The layer pH is maintained at pH 11-12. Cool, acidify the water layer with concentrated hydrochloric acid to pH 1-2, add 70g of sodium chloride to saturate it, cool it in the refrigerator for 24 hours, filter, rinse the filter residue with a small amount of ice water, dissolve it with 8-10 times hot water, and add 4g of activated carbon for decolorization (Activated carbon is eluted with 200 ml of absolute ethanol, concentrated, and part of the product is recovered), filter while hot, and the filtrate is cooled and crystallized. Then recrystallize with 12 times the amount of distilled water and dry at 100°C to obtain 8.5-9g of 6-chloropurine.
Hypoxanthine [phosphorus oxychloride, dimethylaniline] → [150℃, 5min] 6-chloropurine
Preparation of 6-hydroxylamine purine Dissolve 19.74g of hydroxylamine hydrochloride in absolute ethanol , add 18.69g of potassium hydroxide, heat to reflux for 15 minutes, filter the potassium chloride precipitate generated by cooling and wash with absolute ethanol, combine the filtrate and washing liquid to obtain a neutral clear solution. Add 6-chloropurine, reflux in a water bath for 6 hours and then keep at room temperature overnight. Filter the precipitated 6-hydroxylamine purine, wash with water and absolute ethanol in sequence, and dry in a desiccator to obtain 8.8g of product, mp 245-251°C.
6-Chloropurine [hydroxylamine hydrochloride, potassium hydroxide, absolute ethanol] → [pH7, 6h] 6-hydroxylamine purine
Preparation of 6-aminopurine phosphate 6-hydroxylamine purine 5g, add 80ml water , adjust the pH value to 9 with 10% sodium hydroxide solution, add 20g of industrial insurance powder in batches with stirring at 90°C, and maintain pH 9, stir for 1 hour until the solution is clear, cool, and leave at room temperature overnight, filter, and wash the filter cake with water. , dried at 100°C to obtain 1.75g of 6-aminopurine. Take 4.05g of 6-aminopurine, add 100ml of distilled water and 4.2g of phosphoric acid, heat to dissolve, concentrate, filter, wash with absolute ethanol, and dry in vacuum to obtain 6.3g of 6-aminopurine phosphate.
6-Hydroxyaminopurine [sodium dithionite, sodium hydroxide] → [pH9, 90℃, 1h] 6-aminopurine [phosphoric acid] → 6-aminopurine phosphate
Method 2. Use propylene glycol Synthesis method using diethyl acid as raw material
The preparation ratio (mass ratio) of 4,6-dihydroxypyrimidine is sodium ethoxide:formamide:diethyl malonate=7:2.13:1.
$Sodium ethoxide is first added to the reactor, then formamide is added, heated to 30°C and diethyl malonate is added, heated to 75-80°C to evaporate the fraction, and when drying is fast, replace the vacuum distillation device Concentrate to dryness, add water to dissolve, cool, acidify with hydrochloric acid to pH 4, cool and filter, wash with ice water, and dry to obtain a yellow product.
Diethyl malonate [formamide, sodium ethoxide] → [30℃; 74-81℃, pH4] 4.6-dihydroxypyrimidine
4, 6-dihydroxy-5-nitropyrimidine Preparation: Cool 100ml of nitric acid, add 36ml of concentrated sulfuric acid while stirring, cool to 30°C and add 48g of 4,6-dihydroxypyrimidine in portions., when adding materials, keep the internal temperature at 30-35°C. After the addition, heat the water bath to 37-40°C and stir for 1.5 hours. Pour the reaction solution into 25g of crushed ice, place, filter, wash with ice water until neutral, and filter with suction. Dried light yellow product.
4, 6-dihydroxypyrimidine [nitric acid, sulfuric acid] → [37-40℃, 1.5h] 4, 6-dihydroxy-5-nitropyrimidine
4, 6-dichloro-5 -Preparation of nitropyrimidine 120ml of phosphorus oxychloride, add 60g of 4,6-diamino-5-nitropyrimidine while stirring, heat to 50°C, add dimethylaniline dropwise, reflux for 1 hour after the dripping is completed, and complete the reaction Pour the liquid into 900g of crushed ice and leave it until all the ice cubes are dissolved. Filter and wash with ice water to obtain a light yellow product.
4, 6-dihydroxy-5-nitropyrimidine [phosphorus oxychloride, dimethylaniline] → 4, 6-dichloro-5-nitropyrimidine
4,6-diamino Preparation of -5-nitropyrimidine Dissolve 4,6-dichloro-5-nitropyrimidine in 300ml of ethanol, slowly reflux in a water bath and slowly add 400ml of ammonia water dropwise, keep the temperature at about 65°C during the dropwise addition, and continue to reflux after the addition 1.5h, cool and let stand overnight, then filter, wash with ice water and dry to obtain a brown product. 4, 6-dichloro-5-nitropyrimidine [ethanol, ammonia] → 4,6-diamino-5-nitropyrimidine
Preparation of 6-aminopurine phosphate formamide 200ml, add 4 under stirring , 26g of 6-diamino-5-nitropyrimidine and 30ml of formic acid, raise the temperature to 110°C, add 25g of insurance powder in batches, and control the internal temperature to 110-120°C, after adding, raise the temperature to 180-190°C, reaction 2.5 h, cooled overnight, filtered with suction, washed with ethanol and ice water until neutral, then recrystallized with 600 ml of distilled water, filtered with suction and dried to obtain light yellow 6-aminopurine. Add 250 ml of distilled water, add 0.0125 g of phosphoric acid, adjust the pH to 1-2, heat, decolorize the activated carbon, filter while hot, filter the filtrate after cooling, and dry to obtain the product.
4, 6-diamino-5-nitropyrimidine [methanol, formamide, sodium dithionite] → 6-aminopurine [phosphoric acid] → 6-aminopurine phosphate.

Purpose

1. Used for the production of adenosine, ATP, ADP, new anti-AIDS drugs, vitamin B4 and plant growth hormone 6-benzyladenine, etc.

2. Biochemical research and drug analysis can prevent and treat leukopenia caused by various causes. It is a component of nucleic acids and participates in the synthesis of RNA and DNA in organisms. When white blood cells are lacking, it can promote the proliferation of white blood cells. It is used to prevent and treat leukopenia and acute granulocytopenia. Can also be used for blood storage.
Note: Since this drug is a nucleic acid precursor, when used concurrently with tumor radiotherapy or chemotherapy, the possibility of promoting tumor development should be considered. During injection, it needs to be dissolved in 2 ml of disodium hydrogen phosphate buffer, injected slowly, and cannot be mixed with other drugs for injection.

3. It is an important intermediate in the preparation of adefovir dipivaloyloxymethyl ester.

4,4′-thiobis(6-tert-butyl-3-methylphenol)

Structural formula

Business number	02BD
Molecular formula	C22H30O2S
Molecular weight	358.53
label	5-tert-butyl-4-hydroxy-2-methylphenylene sulfide, 4,4′-Thiobis(3-methyl-6-tert-butyl)phenol, Anti-aging agent 300, 5-tert-butyl-4-hydroxy-2-methyl phenyl sulfide, Antioxidants

Numbering system

CAS number:96-69-5

MDL number:MFCD00026287

EINECS number:202-525-2

RTECS number:GP3150000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white to yellowish brown powder.

2. Relative density (g/mL, 25/4℃): 1.06～1.12

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

4. Melting point (ºC): 161～164

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined Determined

8. Flash point (ºC): 215

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Soluble in benzene, ethanol, acetone, ether, slightly soluble in petroleum ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 108.82

2. Molar volume (cm³/mol): 320.3

3. etc. Zhangratong (90.2K): 846.3

4. Surface tension (dyne/cm): 48.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 43.14

Compute chemical data

1. sparseReference value for water parameter calculation (XlogP): 7.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4 . Number of rotatable chemical bonds: 4

5. Number of tautomers: 21

6. Topological molecule polar surface area 65.8

7. Heavy atoms Number: 25

8. Surface charge: 0

9. Complexity: 396

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

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

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. White to brown powder.
2. Soluble in ethanol, benzene, acetone, ether and naphtha, slightly soluble in petroleum ether, insoluble in water.
3. This product has low toxicity.

Storage method

Store in a cool, dry place, pay attention to moisture and avoid high temperature.

Synthesis method

1.Synthesis of 3-methyl-6-tert-butylphenol. Add resorcinol, isobutylene, aluminum trichloride and concentrated sulfuric acid to the reaction kettle, stir and heat to 310~320°C to carry out alkylation reaction. After the reaction is completed, the reaction product is neutralized and distilled to obtain 3-methyl-6-tert-butylphenol.

2.3-Methyl-6-tert-butyl Phenol and sulfur dichloride react at a temperature of 45 to 50°C. After the reaction is completed, it is dissolved with petroleum ether and cooled to crystallize, and then filtered, washed, and dried to obtain the finished product.

Purpose

This product is a highly efficient and multi-functional sulfur-containing hindered phenolic antioxidant. Due to its excellent structure, this product has dual functions of primary and auxiliary antioxidants. It has a good synergistic effect when used with carbon black. Therefore, it is widely used in plastics, rubber, petroleum products, and rosin resin (antioxidation and color reduction). Especially for polyethylene wire and cable materials (such as communication cable sheath materials, insulation materials, chemical cross-linked polyethylene insulation materials, semi-conductive shielding materials, silane cross-linked polyethylene cable materials, etc.) and high-density polyethylene pipe materials, outdoor use Other black polyethylene materials, etc., have more unique effects. Therefore, it enjoys the reputation of “special antioxidant for polyethylene cable materials and pipe materials” abroad. When used for low-density polyethylene, the added amount is 0.05 parts; for high-density polyethylene, the added amount is 0.25 parts. This product does not pollute or discolor after being added. It can be mixed directly into rubber or made into a water dispersion for latex. In addition, it can also be used in ABS resin. A large amount of test data and practice have confirmed that this product has a good synergistic effect when used in conjunction with carbon black and ultraviolet absorbers such as benzophenone UV-531 and benzotriazole Tinuvin-327.
Used as a non-polluting anti-aging agent for natural rubber, styrene-butadiene rubber, butadiene rubber, nitrile rubber, chloroprene rubber, silicone rubber
agent, the reference dosage is 0.5 to 1 part (mass part). It can also be used as polyethylene antioxidant; when used for low-density polyethylene, the added dosage is 0.05 parts; when used for high-density polyethylene, the added dosage is 0.25 parts. It does not pollute, does not discolor, has low volatility, is highly effective in antioxidants, has excellent thermal stability and weather resistance, and can be directly mixed into rubber or made into a water dispersion for latex. Can also be used in ABS resin.