Pu catalyst – Page 59

diethyl phenylmalonate

Structural formula

Business number	01TC
Molecular formula	C13H16O4
Molecular weight	236.26
label	Diethylbenzoacetate, diethyl phenylmalonate, Diethylphenylmalonate, Phenylmalonic Acid Diethyl Ester, C6H5CH(COOC2H5)2, C6H5CH(COOC2H5)2

Numbering system

CAS number:83-13-6

MDL number:MFCD00009144

EINECS number:201-456-5

RTECS number:None

BRN number:614465

PubChem number:24847056

Physical property data

1. Character:Colorless to light yellow transparent oily liquid

2. Density (g/mL,25/4℃)： 1.095

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

4. Melting point (ºC):16-17

5. Boiling point (ºC,Normal pressure):170-172

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index:1.4903-1.4923

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturation vapor pressure (kPa,60ºC): Unsure

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility:Insoluble in water,Soluble in ethanol

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index:62.51

2. Molar volume (m³/mol）：212.4

3. Isotonic specific volume (90.2K): 530.9

4. Surface Tension (dyne/cm):38.9

5. Polarizability（10^-24cm³):24.78

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 238

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 yet

Storage method

Should be sealed, dry and protected from light.

Synthesis method

From ethyl phenylacetate through condensation, acidification and elimination And get.

Purpose

Pharmaceutical intermediates for the production of phenobarbital wait.

3-Chloro-2,5-dimethylpyrazine

Structural formula

Business number	02A4
Molecular formula	C6H7ClN2
Molecular weight	142.59
label	3-Chloro-2,5-dimethyl-1,4-diazine, 3-Chloro-2,5-dimethylpiazine, 3-Chloro-2,5-dimethylpyrazine, 2,5-Dimethyl-3-chloropyrazine

Numbering system

CAS number:95-89-6

MDL number:MFCD00006143

EINECS number:202-463-6

RTECS number:UQ2462000

BRN number:None

PubChem number:24892646

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 25℃): 1.181

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

4. Melting point (ºC): 1.527

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

6. Boiling point (ºC, 18mmHg): Not determined

7. Refractive index: 1.527

8. Flash point (ºC): Not determined

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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 36.98

2. Molar volume (cm³/mol): 120.3

3. Isotonic specific volume (90.2K ): 306.7

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 14.66

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 25.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Prednisone

Structural formula

Business number	015T
Molecular formula	C21H26O5
Molecular weight	358.43
label	prednisone tablets, 17α,21-dihydroxy-1,4-pregnadiene-3,11,20-trione, Dehydroadrenocorticoid hormone, dehydrocortisone, prednisone, dehydrocortisone, 1,4-Pregnadiene-17α,21-diol-3,11,20-trione, 1-Cortisone, 17α,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione, Dehydrocortisone

Numbering system

CAS number:53-03-2

MDL number:MFCD00003608

EINECS number:200-160-3

RTECS number:TU4154100

BRN number:2065301

PubChem number:24898748

Physical property data

1. Characteristics: White or off-white crystalline powder. Odorless. Slightly persistent bitterness

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

3. Relative steam Density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC):233～235

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

6. Boiling point ( ºC, 13.33kpa):

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical activity Degree (º, C=1, DIOXANE): 172

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

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

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

13. Burning heat (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 dissolves in approximately150mlEthanol, about200ml Chloroform, Slightly soluble in methanol and dioxane, very slightly soluble in water.

Toxicological data

1, acute toxicity: For women, TDLo: 2400ug/kg/2D-I; for men, TDLo: 857ug/kg; Men take oral LDLo: 400ug/kg;FemaleTDLo:113mg/kg;
Mouse abdominal cavityLD50: 135 mg/kg; Mouse subcutaneous LD50: 101 mg/kg; mouse intramuscular LD50: 600 mg/kg

2, carcinogenicity: rat abdominal cavity TDLo: 860mg/kg/26W-I

3, reproductive toxicity: female mice subcutaneous TDLo: 24mg/kg, 13 -18The Queen Conceives

4, mutagenic microorganismsTEST system: bacteria –Salmonella typhimurium: 3333ug/plate;
MutationmicroorganismsTESTSystem: Bacteria – Salmonella Typhimurium: 333ug/plate;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 94.08

2. Molar volume (m³/mol）：273.6

3. isotonic ratio(90.2K)：757.0

4. Surface Tension(dyne/cm)：58.5

5. Polarizability(10-24cm³)��37.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 27

6. Topological molecular polar surface area (TPSA):91.7

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 764

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

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 yet

Storage method

Mainly used for various acute severe bacterial infections, severe allergic diseases, collagen diseases (lupus erythematosus, nodular periarteritis, etc.), rheumatism, rheumatoid arthritis , nephrotic syndrome, severe bronchial asthma, thrombocytopenic purpura, granulocytopenia, acute lymphoblastic leukemia, various adrenocortical insufficiency, exfoliative dermatitis, pemphigus, neurodermatitis, eczema, etc.

Synthesis method

Made from cortisone as raw material.

Purpose

Mainly used for various acute severe bacterial infections, severe allergic diseases, collagen diseases (lupus erythematosus, nodular periarteritis, etc.), rheumatism, rheumatoid arthritis, nephrotic syndrome, severe bronchial asthma, platelet Reducing purpura, granulocytopenia, acute lymphoblastic leukemia, various adrenocortical insufficiencies, exfoliative dermatitis, pemphigus, neurodermatitis, eczema, etc.

4-Chlororesorcinol

Structural formula

Business number	02A3
Molecular formula	C6H5ClO2
Molecular weight	144.56
label	4-Chloro-1,3-benzenediol, 1,3-dihydroxy-4-chlorobenzene, 1-Chloro-2,4-dihydroxybenzene, 4-Chloro-1,3-dihydroxybenzene, 1,3-Dihydroxy-4-chlorobenzene, 1-Chloro-2,4-dihydroxybenzene, ClC6H3(OH)2

Numbering system

CAS number:95-88-5

MDL number:MFCD00002273

EINECS number:202-462-0

RTECS number:VH0450000

BRN number:2042864

PubChem number:24892927

Physical property data

1. Properties: Colorless crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 106-110

5. Boiling point (ºC, normal pressure): 259

6. Boiling point (ºC, 18mmHg): 147

7. Refractive index: Undetermined

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: Soluble in water, alcohol, ether, benzene and carbon disulfide.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, eye contact: 5%, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 369mg/kg; mouse abdominal LD50: 195mg/kg;

3. Reproductive toxicity

Rat oral TDLo: 2mg/kg (6-15 days after conception of female rats);

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.91

2. Molar volume (cm³/mol): 98.2

3. Isotonic specific volume (90.2K ): 273.1

4. Surface tension (dyne/cm): 59.7

5. Polarizability (10-24cm3): 13.83

Compute chemical data

1.Hydrophobic parameter meterCalculation reference value (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Yes Number of rotational chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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

None yet

Storage method

None yet

Synthesis method

Derived from the reaction of resorcinol and dichlorosulfonyl. Mix resorcinol and diethyl ether, stir and heat to reflux, and slowly add sulfur dichloride dropwise. Then raise the temperature to 60°C and keep warm for 1 hour. After recovering the ether, distill it under normal pressure, then distill the distillate under reduced pressure, and collect the 131°C (0.8-0.93kPa) or 160-164°C (4.0kPa) fraction to obtain the finished product.

Purpose

Used for organic synthesis, preparation of various ether derivatives, drawings and analytical reagents.

4-Aminoantipyrine

Structural formula

Business number	01TB
Molecular formula	C11H13N3O
Molecular weight	203.24
label	1,5-dimethyl-2-phenyl-4-amino-3-pyrazolone, 4-Amino-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one, 4-amino-2,3-dimethyl-1-phenylpyrazolone-[5], 4-Aminoantipyrine crystal, 4-Aminoantipyraline, 4-Aminoantipyrine, 1,5-Dimethyl-2-phenyl-4-aminopyrazoline, 4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one, Ampyrone

Numbering system

CAS number:83-07-8

MDL number:MFCD00003145

EINECS number:201-452-3

RTECS number:CD2480000

BRN number:181635

PubChem number:24890855

Physical property data

1. Character: light yellow crystal

2. Density (g/mL, 25/4℃): 0.8

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

4. Melting point (ºC): 109

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Ratio Optical rotation (º): Uncertain

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

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

12. Saturated vapor pressure (kPa, 60ºC): 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: soluble Soluble in water, benzene and ethanol, slightly soluble in ether

Toxicological data

1. Acute toxicity:

Rat caliber LD50: 1700 mg/kg; rat abdominal LD50: 1200 mg/kg

Mouse caliber LC50: 800 mg/kg ; Mouse abdominal LC50: 270 mg/kg

2. Teratogenicity

E. coli: 312 ug/well; Salmonella: 5 umol/plate

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 58.10

2. Molar volume (cm³/mol): 168.3

3. Isotonic specific volume (90.2K): 442.1

4. Surface tension (dyne/cm): 47.5

5. Polarizability (10^-24cm³): 23.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

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: 2

6. Topological molecular polar surface area (TPSA): 49.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 305

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

1. In the presence of alkaline conditions and oxidants, it reacts with phenolic compounds to produce red dye.

2. It is harmful if taken orally and is irritating to the eyes, respiratory system and skin.

Storage method

Argon-filled sealed and stored in a cool, dry and dark place.

Synthesis method

1. Antipyrine is nitrosated with sodium nitrite, reduced with ammonium bisulfite and ammonium sulfite, hydrolyzed with sulfuric acid, and finally neutralized with liquid ammonia to obtain 4-aminoantipyrine. The process is as follows: Antipyrine and 50% sulfuric acid are mixed into a solution, which contains 38%-40% antipyrine and 11%-12% sulfuric acid. Flow this solution and sodium nitrite solution into the nitrosation reactor at the same time, control the flow rate of both, control the reaction temperature to 45-50°C, react under stirring, and use iodine powder starch test paper to measure the reaction end point to adjust the water flow rate. The nitrosantipyrine generated by nitrosation immediately flows into the reduction tank and reacts with the aqueous solution of the reducing agents ammonium bisulfite and ammonium sulfite prepared in the tank. Take a sample to measure the pH value and degree of reduction. The pH value is between 5.4-5.8 and the degree of reduction is about 15 (that is, the number of milliliters of 0.1N iodine solution consumed by 1ml of reducing solution). After the reduction is completed, the pH value is adjusted to 5.8-6.0, and the reduction degree is about 5. Raise the temperature to 100°C and hydrolyze for 3 hours. Lower the temperature to 80°C, neutralize with liquid ammonia to pH 7-7.5, and let stand for layering. Separate the waste water to obtain 4-aminoantipyrine oil (content above 80%). Press it into a crystallization tank, stir, cool and crystallize, and filter to obtain 4-aminoantipyrine.

2. Antipyrine is nitrosated, reduced by ammonium bisulfite and ammonium sulfite, hydrolyzed with sulfuric acid, and finally neutralized with liquid ammonia And 4-aminoantipyroline can be obtained.

Purpose

1. Used to determine alcohol, phenol, amines and their homologues. Chromatographic determination of alkylphenols.

2.Used as a chromogenic reagent for the photometric determination of phenols, alcohols, and amine organic compounds. And used as a reagent for polarographic determination of phenolic compounds.

2,5-xylenol

Structural formula

Business number	02A2
Molecular formula	C8H10O
Molecular weight	122.16
label	1-Hydroxy-2,5-xylene, 2-hydroxy-p-xylene, p-xylenol, 6-Methyl m-cresol, 1,4-dimethyl-2-hydroxybenzene, 2-Hydroxy-p-xylene, p-Xylenol, 2,5-Dimethylphenol, 6-Methyl-m-cresol, 1,4-Dimethyl-2-hydroxybenzene, disinfectant, phenolic solvents, drug, plasticizer, D

Numbering system

CAS number:95-87-4

MDL number:MFCD00002237

EINECS number:202-461-5

RTECS number:ZE5775000

BRN number:1099260

PubChem number:24893530

Physical property data

1. Properties: white crystal.

2. Boiling point (ºC, 101.3kPa): 211.5

3. Boiling point (ºC, 13.3kPa): 143

4. Boiling point (ºC, 2.67 kPa): 105

5. Melting point (ºC): 74.8

6. Relative density (g/mL, 25/25ºC, solid): 1.189

7. Relative density (g/mL, 80/4ºC): 0.9770

8. Flash point (ºC): 85

9. Kinematic viscosity (m²

sup>/s, 80ºC): 1.61×10^-6

10. Kinematic viscosity (m²/s, 120ºC): 0.825×10 ^-6

11. Kinematic viscosity (m²/s, 160ºC): 0.528×10^-6

12. Heat of evaporation (KJ/mol): 46.97

13. Heat of generation (KJ/mol): 246.85

14. Heat of combustion (KJ/mol) : 4333.51

15. Critical temperature (ºC): 449.9

16. Vapor pressure (kPa, 92ºC): 1.33

17. Solubility (%, 25ºC , water): 0.25

18. Solubility: Hardly soluble in water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

19. Refractive index at room temperature (n²⁵): 1.5119⁷⁵

20. Relative density (25℃, 4℃ ): 0.899¹⁶⁰

21. Relative density (20℃, 4℃): 0.9770⁸⁰

22. Crystal phase Phase standard heat of combustion (enthalpy) (kJ·mol^-1): -4330.6

23. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -246.6

24. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4415.6

25. Gas phase standard claimed heat (enthalpy) (kJ·mol ^-1): -161.6

26. Gas phase standard entropy (J·mol^-1·K^-1) : 395.87

27. Gas phase standard formation free energy (kJ·mol^-1): -39.5

28. Gas phase standard hot melt (J·mol ^-1·K^-1)：157.09

Toxicological data

1. Acute toxicity: Rat oral LD50: 444mg/kg; Rat LD50: 730mg/kg; kg;

2. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 4000mg/kg/20W-I;

3. Vapor to eyes It has an irritating effect on respiratory tract mucosa.

Ecological data

Will not biodegrade. BOD5 (five-day biological oxygen demand): 0 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

Water hazard class 3 (German regulations) (self-assessment via list): Extremely hazardous to water.

Do not allow this product to come into contact with groundwater, waterways, or sewage systems, even in small amounts.

Even extremely small amounts of product seeping into the ground can pose a hazard to drinking water.

It is also poisonous to fish and plankton in water bodies.

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

Toxic to organic matter in water.

Molecular structure data

1. Molar refractive index: 37.78

2. Molar volume (cm³/mol): 120.4

3. Isotonic specific volume (90.2K ): 297.5

4. Surface tension (dyne/cm): 37.2

5. Dielectric constant:

6. Dipole moment (10^-30C·m,20ºC): 4.77

7. Polarizability: 14.9

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: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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

1. Avoid contact with strong oxidants. Corrosive and toxic. Can burn when exposed to open fire.

2. Exist in oriental tobacco leaves and smoke.

3. Highly toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. It is produced from 2,5-dimethylaniline through diazotization and hydrolysis.

2. Tobacco: OR, 26.

Purpose

Used in organic synthesis as disinfectants, solvents, pharmaceuticals, plasticizers and wetting agents.

Didi Didi

Structural formula

Business number	01TA
Molecular formula	C14H10Cl2O2
Molecular weight	281.13
label	Didi Didi Ai, 4-Chloro-α-(4-chlorophenyl)phenylacetic acid, 4-Chloro-α-(4-chlorophenyl)benzeneacetic acid, Dichlorodiphenylacetic acid

Numbering system

CAS number:83-05-6

MDL number:MFCD00004248

EINECS number:201-451-8

RTECS number:AF5475000

BRN number:1913593

PubChem number:24861829

Physical property data

1. Character:White crystal

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):167-169

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility: Uncertain

Toxicological data

1, acute toxicity:

Rat caliber LD50: 740 mg/kg; mouse caliber LD50 ：5900 mg/kg

2, reproductive toxicity

Rat caliber TDL0: 250 mg/kg, pregnant 15-19 Queen of days; rat caliber TDL0: 350 mg/kg, mating 7 Queen of Heaven;

3, teratogenicity

Drosophila caliber3700 umol/ L; rat caliber 150 mg/L/24H

Ecological data

None yet

Molecular structure data

1. Molar refractive index ：71.55

2. Molar volume (m³/mol）：204.6

3. isotonic specific volume (90.2K):550.3

4. Surface Tension (dyne/cm):52.3

5. Polarizability（10^-24cm³):28.36

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.5

2. Number of hydrogen bond donors:1

3. Number of hydrogen bond acceptors:2

4. Number of rotatable chemical bonds:3

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

6. Number of heavy atoms: 18

7. Surface charge:0

8. Complexity:258

9. Isotopes Number of atoms:0

10. OK Number of atomic stereocenters:0

11. No Determine the number of atomic stereocenters:0

12. OK Number of stereocenters of chemical bonds:0

13. Uncertain number of stereocenters of chemical bonds:0

14. Total Number of price key units:1

Properties and stability

None yet

Storage method

Should be sealed, dry and protected from light.

Synthesis method

None yet

Purpose

Pesticide residue Quantitative analysis standards.

2-amino-4-chlorophenol

Structural formula

Business number	02A1
Molecular formula	C6H6ClNO
Molecular weight	143.57
label	5-Chloro-2-hydroxyaniline, o-amino-p-chlorophenol, 2-amino-4-chlorophenol, 4-Chloro-2-aminophenol, p-Chloro-o-aminophenol, 2-hydroxy-5-chloroaniline, 4-Chloro-2-aminophenol, 5-Chloro-2-hydroxyaniline, H2NC6H3(Cl)OH, 4-Chloro-2-aminophenol, p-Chloro-o-aminophenol, 5-Chloro-2-hydroxyaniline

Numbering system

CAS number:95-85-2

MDL number:MFCD00007694

EINECS number:202-458-9

RTECS number:SJ5700000

BRN number:774859

PubChem number:24892694

Physical property data

1. Appearance: White flaky crystal

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

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

4. Melting point (ºC): 140~141

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): 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: Easily soluble in hot water, soluble in ethanol, ether, dilute acid and dilute alkali.

Toxicological data

1. Acute toxicity: Rat oral LD50: 690mg/kg; Mouse oral LD50: 1030mg/kg;

2. Mutagenicity

Microbial typhoid fever Salmonella mutation: 333μg/plate;

Ecological data

None yet

Molecular structure��Data

1. Molar refractive index: 37.26

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K ): 283.9

4. Surface tension (dyne/cm): 59.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.77

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: 5

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 99.1

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 is irritating to the eyes, respiratory system and skin. Wear appropriate protective clothing if used in large quantities.

Storage method

Seal, dry, and store away from light.

Synthesis method

1.2-Nitro-p-chlorophenol sodium sulfide reduction method is obtained by nitrification and reduction of p-chlorophenol.

2. Hydrogenation reduction method of 2-nitro-p-chlorophenol 300g of 2-nitro-p-chlorophenol in a water-soluble suspension at a hydrogen pressure of 4.05Mpa and 60℃, PH=7 (60℃ ) conditions, using a nickel catalyst for reduction. The amount of hydrogen is 145L, and the pH is adjusted with 50g of sodium dihydrogen phosphate hydrate and 257.5g of sodium hydroxide (33%) aqueous solution. After the reaction is completed, release the pressure, wash with nitrogen and press it into the receiver, heat to 95°C, adjust pH to 10.7 (95°C) with sodium hydroxide, add activated carbon and diatomaceous earth, stir vigorously, and filter. Adjust the filtrate to pH=5.2 (20°C) with concentrated hydrochloric acid, cool to 0°C, filter and dry. Then it is treated with 4.5g of sodium bisulfite, filtered, and dried. This operation is repeated four times, and then distilled at 2.67kpa. The fractions around 80°C are collected and dried to obtain the product with a yield of 97.7%.

Purpose

Dye intermediates. Used to prepare acid medium RH, acidic complex violet 5RN and reactive dyes, etc. It can also be used to prepare the raw material drug chlorzoxazone.

o-Amino-p-cresol

Structural formula

Business number	02A0
Molecular formula	C7H9NO
Molecular weight	123.15
label	2-amino-4-methylphenol; 3-methyl-6-hydroxyaniline, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-84-1

MDL number:MFCD00007699

EINECS number:202-457-3

RTECS number:SJ6078000

BRN number:606494

PubChem number:24848690

Physical property data

1. Properties: white crystals, industrial products are gray-white crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 135~137

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

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: Easily soluble in ethanol, ether, chloroform and other organic solvents . Slightly soluble in water and benzene. Easily soluble in hot water.

Toxicological data

1. Mutagenicity Microorganism Salmonella typhimurium mutation: 333μg/plate;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 37.19

2. Molar volume (cm³/mol): 106.4

3. Isotonic specific volume (90.2K ): 285.7

4. Surface tension (dyne/cm): 51.9

5. Polarizability (10-24cm3): 14.74

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: 11

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

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 stereocentersNumber of � bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants and acids.

Poisonous. Irritating to skin. The equipment in the production site must be sealed and well ventilated. Production operators should wear protective equipment.

Easily oxidized and discolored when exposed to air. Irritating.
　

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

2. Packed in iron drums or cardboard drums lined with plastic bags. Net weight per barrel is 25kg or 50kg. Store and transport according to general chemical regulations.

Synthesis method

O-nitro-p-cresol is obtained by reduction with alkali sulfide or catalytic hydrogenation. Starting from the nitration of p-cresol, the raw material consumption quota is: p-cresol industrial product 963kg/t, nitric acid (96%) 661kg/t, sulfuric acid (92.5%) 2127kg/t, alkali sulfide (60%) 2425kg/t, soda ash 20kg/ t.

1. Use p-cresol as raw material, prepare a certain concentration of mixed acid with nitric acid and sulfuric acid for nitrification. After the reaction is completed, the waste acid is separated, washed and distilled and reduced with alkali sulfide, and finally the finished product is obtained by acid precipitation, crystallization and drying.

2. Hydrogenation reduction method is the same as method 1, but is carried out in the presence of a catalyst. Hydrogenation reduction is used instead of alkali sulfide reduction.

Purpose

Dye intermediates. Used to prepare polyester fiber fluorescent whitening agent DT and plastic fluorescent whitening agent PF.

L-cysteine

Structural formula

Business number	015S
Molecular formula	C3H7NO2S
Molecular weight	121.16
label	L-hemibladder amino acid, L-beta-mercaptoalanine, L-2-amino-3-mercaptopropionic acid, L-Hydrosulfide aminopropionic acid, (R)-2-Amino-3-mercaptopropionic acid, Thioserine, Detoxification and anti-inflammatory drugs, Intermediates

Numbering system

CAS number:52-90-4

MDL number:MFCD00064306

EINECS number:200-158-2

RTECS number:HA1600000

BRN number:1721408

PubChem number:24901592

Physical property data

1. Properties: Colorless crystals, slightly odorous.

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

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

4. Melting point (ºC): 240℃ (decomposition)

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

6. Boiling point (ºC, 13.33kpa ):

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º,): 8.75° (c=12, 2N HCl).

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

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

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

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

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

19. Solubility: soluble in water, alcohol, ammonia and acetic acid , insoluble in ether, benzene, acetone, ethyl acetate, carbon disulfide and carbon tetrachloride.

Toxicological data

Acute toxicity:

Oral LD50 660mg/kg(mus)

1890mg/kg(rat)

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: Irritation effects.

Sensitization: No known sensitizing effects.

Ecological data

General Notes

Water Hazard Level 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: 28.90

2. Molar volume (cm³/mol): 90.7

3. Isotonic specific volume (90.2K ): 251.5

4. Surface tension (dyne/cm): 58.9

5. Polarizability (10-24cm³): 11.45 p>

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: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 64.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 75.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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. Irritating. Its aqueous solution or slightly alkaline aqueous solution can be oxidized into cystine by air, and the acidic solution is relatively stable. The biochemical reagent content is not less than 98.5%

2. Exists in tobacco leaves.

Storage method

Should be sealed and stored in a dry place away from light.

Synthesis method

1. Tin particle reduction method Dissolve cystine in dilute hydrochloric acid, filter, add tin particles to the filtrate, heat and reflux for 2 hours. Dilute the reducing solution with water, remove the remaining tin particles, add hydrogen sulfide to saturate it, filter it, wash the filter residue with a small amount of water, combine the washing and filtrate, concentrate under reduced pressure, cool and crystallize, filter and dry to obtain L-cysteine salt Acid.

2. Electrolytic reduction method Add distilled water, hydrochloric acid, and cystine to the electrolytic tank, stir and dissolve, and maintain the electrolysis below 50°C until the end point. The resulting electrolyte was passed through hydrogen sulfide for several hours and then filtered. The filtrate is decolorized by adding activated carbon, filtered, concentrated under reduced pressure, crystallized by cooling, filtered, and dried to obtain L-cysteine hydrochloride.

3. Synthesis: It can be made by hydrolyzing protein (such as human hair) with hydrochloric acid, then treating it with copper oxide, and decomposing it with hydrogen sulfide. It can also be derived from the degradation of cystine.

Purpose

1. Mainly used in medicine, cosmetics, biochemical research, etc. Used in bread ingredients to promote gluten formation, fermentation, mold release, and prevent aging. Used in natural juices to prevent vitamin C from oxidizing and preventing juices from turning brown. This product has detoxification effect and can be used for acrylonitrile poisoning and aromatic acid poisoning. This product also has the function of preventing radiation damage to the human body, and is also a drug for treating bronchitis, especially as a phlegm-reducing drug (mostly used in the form of acetyl L-cysteine methyl ester). In cosmetics, it is mainly used in beauty water, Perm liquid, sun protection cream, etc.