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3,4-xylenol

Published by BDMAEE on 2024-05-08 | Permalink

3,4-xylenol structural formula

Structural formula

Business number	029H
Molecular formula	C8H10O
Molecular weight	122
label	3,4-dimethylphenol, 3,4-xylenol, 3,4-Dimethylphenol, o-4-Xylenol, 1-Hydroxy-3,4-dimethylbenzene, 3,4-Dimethyl-phenol

Numbering system

CAS number:95-65-8

MDL number:MFCD00002304

EINECS number:202-439-5

RTECS number:ZE6300000

BRN number:1099267

PubChem number:24893534

Physical property data

1. Properties: white crystal.

2. Boiling point (ºC, 101.3kPa): 227

3. Boiling point (ºC, 13.3kPa): 160

4. Boiling point (ºC, 2.67 kPa): 122

5. Melting point (ºC): 65.1

6. Relative density (g/mL, 25/25ºC, solid): 1.138

7. Relative density (g/mL, 80/4ºC): 0.983

8. Flash point (ºC): 110

9. Kinematic viscosity (m²/s, 80ºC): 0.0305×10^-4

10. Kinematic viscosity (m²/s, 120ºC): 0.01270×10 ^-4

11. Kinematic viscosity (m²/s, 160ºC): 0.00737×10^-4

12. Heat of evaporation (KJ/mol): 49.70

13. Heat of generation (KJ/mol): 242.54

14. Heat of combustion (KJ/mol) : 4337.82

15. Critical temperature (ºC): 456.7

16. Solubility (%, 25ºC, water): 0.4

17. Solubility: difficult Soluble in water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

18. Refractive index at room temperature (n²⁰): 1.5442^d

19. Refractive index at room temperature (n²⁵): 1.5204⁷⁵

20. Relative density (25℃, 4℃): 0.9902⁷⁵

21. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -4334.9

22. The standard claim heat (enthalpy) of the crystal phase (kJ·mol ^-1): -242.3

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4420.6

24. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -156.5

25. Gas phase standard entropy (J·mol^-1·K^-1): 391.27

26. Gas phase standard free energy of formation (kJ·mol^-1): -34.0

27. Gas phase standard hot melt (J·mol^-1·K^-1): 163.52

Toxicological data��

1. Acute toxicity: rat oral LD50: 727mg/kg; rat intraperitoneal LD50: 200mg/kg; mouse oral LD50: 400mg/kg; mouse intraperitoneal LD50: 50mg/kg; rabbit Oral LD50: 800mg/kg;

2. Other multiple dose toxicity: Rat oral TDLo: 5075mg/kg/10W-I;

3. Chronic toxicity/carcinogenicity: Mouse skin contact TDLo: 4000mg/kg/20W-I;

4. The steam is irritating to the eyes and respiratory mucosa

Ecological data

BOD5 (five-day biological oxygen demand): 1.5 ThOD: 2.619 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

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. Polarizability (10^-24cm³): 14.97

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.

3. 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. The crude phenol obtained from the washed oil fraction of coal tar through sodium hydroxide saponification and sulfuric acid acidification contains phenol, cresol and xylenol. Mixed xylenol can be obtained by separation of crude phenol. 3,5-xylenol can be removed by distillation, and the remainder can be distilled. The 225-229°C fraction is collected, cooled and crystallized, and centrifuged to obtain 3,4-xylenol. . In addition, this product can also be obtained by using o-xylene as raw material through sulfonation, alkali fusion, acid precipitation and distillation.

2. Tobacco: OR, 26.

Purpose

Used in raw dyes, disinfectants, solvents, drugs and as antioxidants. Source of 3,4-xylenol and 3,5-xylenol, and can be used as raw material for disinfectants, plasticizers and pesticides. 3,4-xylenol is used to prepare imine resins (engineering plastics), disinfectants, pesticides, dyes and spices, etc. 3,5-xylenol is used as a disinfectant, insecticide, spice, dye, antioxidant, raw material for synthetic resin, etc.

1-amino-1-cyclopentacarboxylic acid

Published by BDMAEE on 2024-05-08 | Permalink

1-amino-1-cyclopentacarboxylic acid structural formula

Structural formula

Business number	015H
Molecular formula	C6H11NO2
Molecular weight	129.16
label	1-amino-1-cyclopentanecarboxylic acid, cycloleucine, 1-Aminocyclopentanecarboxylic acid, 1-Aminocyclopentanecarboxylic acid, Aminocyclopentacid

Numbering system

CAS number:52-52-8

MDL number:MFCD00001381

EINECS number:200-144-6

RTECS number:GY2625000

BRN number:636626

PubChem number:24846087

Physical property data

1. Properties: white crystal.

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

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

4. Melting point (ºC): 328-329

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 Determined

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

11. Vapor pressure (kPa, 25ºC): 1.68mPa

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

19. Solubility: Soluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 32.62

2. Molar volume (cm³/mol): 106.9

3. Isotonic specific volume (90.2K ): 288.8

4. Surface tension (dyne/cm): 53.2

5. Polarizability (10-24cm3): 12.93

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: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 127

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principle�Number of stereocenters: 0

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

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Should be stored sealed in a cool, dry place.

Synthesis method

None yet

Purpose

For biochemical research. The hydrochloride salt of this product has antitumor and antimalarial effects.

3,4-Dimethylaniline

Published by BDMAEE on 2024-05-08 | Permalink

3,4-dimethylaniline structural formula

Structural formula

Business number	029G
Molecular formula	C8H11N
Molecular weight	121
label	4-amino-o-xylene, 1-amino-3,4-dimethylbenzene, 4-Amino-o-xylene, 3,4-Dimethylaniline, 1-Amino-3,4-dimethylbenzene, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-64-7

MDL number:MFCD00007810

EINECS number:202-437-4

RTECS number:ZE9450000

BRN number:507414

PubChem number:24847724

Physical property data

1. Properties: The pure product is flake or columnar crystal, colorless to light reddish brown oily liquid.

2. Density (g/mL, 18℃): 1.076

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

4. Melting point (ºC): 49~51

5. Boiling point (ºC, normal pressure): 226

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 98

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: Slightly soluble in water, chloroform, soluble in petroleum ether, ether, alcohol.

Toxicological data

1. Acute toxicity: rat oral LD50: 812mg/kg; mouse oral LD50: 707mg/kg; wild bird oral LD50: 5600μg/kg;

2. Mutagenicity Properties: Microbial Salmonella Typhimurium Mutations: 5 μmol/plate.

Ecological data

COD (Chemical Oxygen Demand): 30 This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. Since it is alkaline, special attention should be paid to plants. Special attention should also be paid to vegetables, soil and water organisms.

Molecular structure data

1. Molar refractive index: 40.13

2. Molar volume (cm³/mol): 124.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 37.9

5. Polarizability (10-24cm3): 15.91

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: none

6. Topological molecule polar surface area 26

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, strong acids, acid anhydrides, acid chlorides, and halogens.

2. The oral LD50 of this product in mice is 707~812mg/kg. Oral ingestion and skin inhalation can cause poisoning.

3. Found in oriental tobacco leaves.

4. 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, acids, acid anhydrides, acid chlorides, and halogens, 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. Packed in 50kg iron drum. Store in a cool, ventilated warehouse, away from fire and heat sources, and away from direct sunlight. Store and transport separately from edible raw materials.

Synthesis method

1. 2-Chloromethyl-4-nitrotoluene is produced by chloromethylation of p-nitrotoluene with dichloromethyl ether, with a yield of 95%; then catalyze it with a nickel catalyst, and heat it at 35-30°C , hydrogenation at 3.5-4MPa produces 3,4-dimethylaniline. Another method is to use 3,4-dimethylacetophenone as raw material. It reacts with hydroxylamine hydrochloride and polyphosphoric acid successively, and finally hydrolyzes to obtain 3,4-dimethylaniline.

2. The preparation method is as follows It is produced by chloromethylation of p-nitrotoluene as raw material, followed by hydrogenation, reduction and dechlorination. Add dichloromethyl ether, p-nitrotoluene, and chlorosulfonic acid into the reaction kettle, stir and react at 15 to 20°C, then hydrolyze, filter, and wash the filter cake to obtain 2-chloromethyl-4-nitrotoluene. Dissolve 2-chloromethyl-4-nitrotoluene in ethanol and add nickel to the reactor. First, nitrogen gas is introduced to replace the air in the reactor, and then hydrogen gas is introduced. Control the temperature to 35-50°C and the pressure to 3.4-3.9 MPa. After the hydrogen is completed, ethanol is recovered by distillation, sodium hydroxide is added to alkalize, and the finished product is obtained by steam distillation.
3,4-dimethylaniline can also be prepared from o-xylene and starting materials.
Dissolve o-xylene in carbon disulfide, add anhydrous aluminum trichloride as a catalyst, and then add acetyl chloride dropwise. After the dropwise addition, react at 90°C for 30 minutes, then add hydrochloric acid, pour into ice water, and divide The aqueous solution was extracted with diethyl ether. The extract was washed with water, dried, evaporated to remove the diethyl ether, and distilled under reduced pressure to obtain 3,4-dimethylacetophenone. Then add 3,4-dimethylacetophenone to the mixture of hydroxylamine hydrochloride, water, potassium acetate, and methanol at a temperature of 40°C, then reflux in a water bath for 2 hours, pour into water, stir, cool, and precipitate Crystallize, filter, wash with water, and recrystallize with petroleum ether to obtain 2-(3,4-dimethylphenyl)acetoxime. Then heat the oximide and polyphosphoric acid in a water bath for 5 to 10 minutes to start to exotherm. Keep it at 120°C for 15 minutes. Recrystallize it from dilute ethanol to obtain acetyl 3,4-dimethylaniline. Then reflux with sulfuric acid and ethanol for 1.5 hours. Concentrate to half, add alkali to make it alkaline, extract with ether, dry, and evaporate the ether to obtain the finished product.

3. Tobacco: OR, 18.

Purpose

1. Used as dye intermediates and in organic synthesis.

2. Used as an intermediate for the pesticide pendimethalin and an intermediate for pharmaceutical vitamin B2.

1,2,4-Trimethylbenzene

Published by BDMAEE on 2024-05-08 | Permalink

1,2,4-Trimethylbenzene Structural Formula

Structural formula

Business number	029F
Molecular formula	C9H12
Molecular weight	120.19
label	pseudoanisolein, Pseudocumol, Pseudocumene, Asymmetrical trimethylbenzene, For the synthesis of spices and dyes, gas liquid chromatography reference materials, Hydrocarbon solvent

Numbering system

CAS number:95-63-6

MDL number:MFCD00008527

EINECS number:202-436-9

RTECS number:DC3325000

BRN number:1903005

PubChem number:24900445

Physical property data

1. Properties: colorless liquid with aromatic smell. ^[1]

2. Melting point (ºC): -43.8^[2]

3. Boiling point (ºC): 168.9^[3]

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

5. Relative vapor Density (air=1): 4.1^[5]

6. Saturated vapor pressure (kPa): 1.33 (51.6ºC)^[6]

7. Heat of combustion (kJ/mol): -5190.3^[7]

8. Critical temperature (ºC): 376.13^[8]

9. Critical pressure (MPa): 3.23^[9]

10. Octanol/water partition coefficient: 3.8^[10]

11. Flash point (ºC): 44 (CC) ^[11]

12. Ignition temperature (ºC) ): 500^[12]

13. Explosion upper limit (%): 6.4^[13]

14. Explosion lower limit (%): 0.9^[14]

15. Solubility: insoluble in water, miscible in acetone, petroleum ether, soluble in ethanol, ether, benzene and other organic substances Solvent. ^[15]

16. Viscosity (mPa·s, 20ºC): 1.01

17. Specific heat capacity (KJ/(kg·K)): 1.7734

18. Thermal conductivity (W/(m·K)): 0.1344

19. Eccentricity factor: 0.379

20. Solubility parameter (J ·cm^-3)^0.5: 17.945

21. van der Waals area (cm²·mol^-1): 1.026×10¹⁰

22. van der Waals volume (cm³·mol^-1): 81.810

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5242.72

24. Gas phase standard Claimed heat (enthalpy) (kJ·mol^-1): -13.85

25. Gas phase standard entropy (J·mol^-1·K^-1): 395.31

26. Gas phase standard free energy of formation (kJ·mol^-1): 117.5

27. Gas phase standard hot melt (J·mol^-1·K^-1): 149.71

28. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -5194.77

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -61.80

30. Liquid phase standard entropy (J·mol^-1·K^-1): 283.38

31. Liquid phase Standard free energy of formation (kJ·mol^-1): 105.96

32. Liquid phase standard hot melt (J·mol^-1·K^-1)：212.1

Toxicological data

1. Acute toxicity^[16] LC50: 18000mg/m³ (rat inhalation, 4h)

2. Irritation No data available

3. Subacute and chronic toxicity^[17] Rabbits were injected subcutaneously with 2~3g/(kg·d), which caused local exudation and necrosis; after 3 weeks, there were cytopenias and temporary leukopenia or increase.

Ecological data

1. Ecotoxicity^[18] LC50: 7.72mg/L (96h) (fathead minnow, dynamic) 18mg/L (48h) (medaka)

2. Biodegradability^[19]

Aerobic biodegradation (h): 168~672

Anaerobic biodegradation (h): 672~2688

3. Non-biodegradability^[20]

Photooxidation half-life in water (h): 1056~43000

Photooxidation half-life in air (h): 1.6~16

4. Bioaccumulation ^[21] BCF: 33~275 (carp, contact concentration 0.2ppm, contact time 8 weeks); 31~207 (carp, contact concentration 0.02ppm, contact time 8 weeks)

Molecular structure data

1. Molar refractive index: 40.72

2. Molar volume (cm³/mol): 138.2

3. Isotonic specific volume (90.2K ): 320.2

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 16.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

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: 9

8. Surface charge: 0

9. Complexity: 86

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^[22] Stable

2. Incompatible substances^[23] Strong oxidants, acids, halogens, etc.

3. Polymerization hazard^[24] No polymerization

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C and should be kept away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

C9-C10 aromatics obtained from catalytic reforming or naphtha cracking all contain mixed trimethylbenzenes, such as 1,2,4-trimethylbenzene. Taking reformed aromatics as an example, the 1,2,4-trimethylbenzene content is as high as more than 40%. Products with a purity of more than 99% can be obtained by distillation. For example, two float valve towers (200 layers in total) are used to separate 1,2,4-trimethylbenzene from reformed aromatics, with a purity of 95-97% and a yield of 58- 78%.

Purpose

Used in organic synthesis and pharmaceutical industry, and also used as analytical reagents. ^[26]

2-Chlorophenol

Published by BDMAEE on 2024-05-08 | Permalink

2-chlorophenol structural formula

Structural formula

Business number	029E
Molecular formula	C6H5OCL
Molecular weight	129
label	o-Chlorophenol, 1-hydroxy-2-chlorobenzene, 1-Hydroxy-2-chlerobenzene, Liquid crystal material intermediates

Numbering system

CAS number:95-57-8

MDL number:MFCD00002159

EINECS number:202-433-2

RTECS number:SK2625000

BRN number:1905114

PubChem number:24851179

Physical property data

1. Properties: colorless to yellow-brown liquid with unpleasant odor. ^[1]

2. Melting point (℃): 9.3^[2]

3. Boiling point (℃): 174 ~175^[3]

4. Relative density (water = 1): 1.26^[4]

5. Relative Vapor density (air=1): 4.4^[5]

6. Saturated vapor pressure (kPa): 0.13 (12.1℃)^[6]

7. Critical pressure (MPa): 5.3^[7]

8. Octanol/water partition coefficient: 2.15~2.19^{[8 ]}

9. Flash point (℃): 63.9^[9]

10. Explosion limit (%): 8.8^[10]

11. Lower explosion limit (%): 1.7^[11]

12. Solubility: easily soluble in water, Soluble in ethanol, ether and sodium hydroxide aqueous solution. ^[12]

13. Relative density (20℃, 4℃): 1.2634

14. Relative density (25℃, 4℃): 1.2577

15. Refractive index at room temperature (n²⁰): 1.5602^d

16. Liquid phase standard hot melt (J· mol^-1·K^-1): 198.5

Toxicological data

1. Acute toxicity: rat oral LD50: 670mg/kg

2. It is irritating to human skin and eyes, and its dust is also irritating to the human respiratory system. It is a less toxic substance.

3. It is highly irritating and easily absorbed through the skin.

4. Acute toxicity ^[13]

LD50: 670mg/kg (rat oral)

5. Irritation No information available

6. Mutagenicity^[14] Sex chromosome deletion and Without separation, hamster lungs are 800 μmol/L.

7. Others^[15] The lowest oral toxic dose in rats (TDLo): 4550mg/kg (70 days before mating/pregnancy 1~21 days) ), affecting the number of fetuses per litter and causing stillbirth.

Ecological data

1. This substance is harmful to the environment and can cause pollution to water bodies and soil, especially to molluscs, fish and mammals. Toxic to aquatic life and can cause adverse consequences to the aquatic environment.

2. Ecotoxicity ^[16]

LC50: 12.37mg/L (96h) (goldfish, static);

11.63mg/L (96h) (fathead minnow, static);

6.59mg/L (96h) (bluegill, static);

16.7mg/L (48h) (medaka);

2.58mg/L (96h) (water flea)

IC50: 96mg/L (72h) (algae)

3. Biodegradability No data yet

4. Abiotic degradationProperty^[17] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, The degradation half-life is 1.6d (theoretical).

5. Bioconcentration^[18] BCF: 214 (bluegill sunfish, contact time 28 days); 14~24 (carp , exposure concentration 40ppb, exposure time 6 weeks); 16~29 (carp, exposure concentration 4ppb, exposure time 6 weeks)

Molecular structure data

1. Molar refractive index: 33.02

2. Molar volume (cm³/mol): 99.8

3. Isotonic specific volume (90.2K ): 258.1

4. Surface tension (dyne/cm): 44.7

5. Polarizability (10-24cm3): 13.09

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: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

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^[19] Stable

2. Incompatible substances ^[20] Acid chloride, strong oxidizing agent, acid anhydride, strong acid

3. Conditions to avoid contact^{[ 21]} Heating

4. Polymerization hazard^[22] No polymerization

5. Decomposition products^[23] Hydrogen chloride

Storage method

Storage Precautions^[24] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, 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. (1) It is obtained by chlorination and acidification of sodium phenolate. Stir the mixture of sodium phenolate, water and ice, slowly add sodium hypochlorite solution below 20°C, control the temperature below 20°C, leave it at room temperature overnight, add concentrated hydrochloric acid while stirring to acidify to pH 2, wash once with water, and then use 5% carbonic acid Wash with the sodium solution until the pH of the wash liquid is 4-5. After cooling, separate the oil layer, carry out atmospheric fractionation, and then distill under reduced pressure to obtain the finished product. (2) Chlorination of phenol with chlorine gas. Add molten phenol to benzene under stirring, and introduce chlorine gas at 26±2°C until the relative density of the chlorinated liquid reaches 0.954 (23-25°C). After removing hydrogen chloride, benzene is steamed out and recovered, steamed to 125°C (21.3kPa), cooled to 60°C, fractionated under reduced pressure, and the 75°C (2.67-3.33kPa) fraction is collected to obtain o-chlorophenol. The chlorination reaction also produces p-chlorophenol and 2,4-dichlorophenol, which are collected as high boilers during fractionation under reduced pressure and can be used as by-products after separation. The yield of o-chlorophenol (more than 95%) is nearly 50%, and the yield of p-chlorophenol (more than 95%) is about 25.5%.

2. O-chlorophenol is a co-product of the production of p-chlorophenol. Chlorinated phenol can obtain ortho- and para-position chlorinated phenols. After separation, p-chlorophenol and o-chlorophenol can be obtained.

Purpose

1. Used for synthesizing pesticides (such as oxalan).

2. Used in organic synthesis. ^[25]

aldosterone

Published by BDMAEE on 2024-05-08 | Permalink

Aldosterone structural formula

Structural formula

Business number	015F
Molecular formula	C21H28O5
Molecular weight	360.44
label	aldosterone, aldosterone, aldosterone, 11β,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al, 11β,21-Dihydroxypregn-4-ene-3,18,20-trione, 18-Aldocorticosterone, Reichstein X, Electrocortin, 4-Pregnen-18-al-11β,21-diol-3,20-dione

Numbering system

CAS number:52-39-1

MDL number:MFCD00051136

EINECS number:200-139-9

RTECS number:TU4523000

BRN number:3224996

PubChem ID:None

Physical property data

1. Properties: The hydrated substance is colorless crystal.

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

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

4. Melting point (ºC): 108~112℃ (the melting point of anhydrous is 164℃). 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. 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: Soluble in ethanol, ether and chloroform, slightly soluble in water.

Toxicological data

1. Mutagenicity: Mutation test system – not other specifiedTEST system: non-mammalian cells – not otherwise specified: 70nmol/L; Rat intravenous DNA damage test: 23mg/kg; DNA synthesis test: 23mg/kg

Ecological data

None yet

Molecular structure data

None yet

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Hydrogen bond acceptorNumber: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 20

6. Topological molecule polar surface area 91.7

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 682

10. Isotopes Number of atoms: 0

11. Determine the number of atomic stereocenters: 7

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Seal and store at 0-4ºC.

Synthesis method

None yet

Purpose

1. Biochemical research. Induces the urinary excretion of potassium ions and the kidneys to absorb sodium ions.

2-bromophenol

Published by BDMAEE on 2024-05-08 | Permalink

2-bromophenol structural formula

Structural formula

Business number	029D
Molecular formula	C6H5BrO
Molecular weight	173.01
label	2-bromophenol, o-bromophenol, o-bromophenol, ο-Bromophenol, BrC6H4OH, Multifunctional solvents, drug intermediates, aromatic compounds

Numbering system

CAS number:95-56-7

MDL number:MFCD00002146

EINECS number:202-432-7

RTECS number:SJ7875000

BRN number:1905115

PubChem number:24847983

Physical property data

1. Properties: yellow to red oily liquid with unpleasant odor. ^[1]

2. Melting point (℃): 5.6^[2]

3. Boiling point (℃): 195 ^[3]

4. Relative density (water = 1): 1.49^[4]

5. Saturated vapor pressure (kPa): 1.73 (87.3℃)^[5]

6. Octanol/water partition coefficient: 2.35^[6]

7. Flash point (℃): 42.22^[7]

8. Solubility: slightly soluble in water, soluble in ethanol, ether, etc. ^[8]

Toxicological data

1. Acute toxicity: Mouse oral LD50: 652mg/kg; Mouse abdominal LD50: 633mg/kg; Guinea pig subcutaneous LDLo: 1500mg/kg; Mammalian oral LD50: 650mg/kg; Mammalian oral LD50: 650mg/kg; Inhalation LC50: 1mg/m³;

2. Irritating to skin and mucous membranes.

3. Acute toxicity ^[9] LD50: 652mg/kg (mouse oral)

Ecological data

1. Ecotoxicity^[10]

LC50: 16mg/L (48h) (medaka)

IC50: 78mg/L (72h) (algae)

2. Biodegradability No data available

3. Non-biodegradability No data yet

4. Bioaccumulation ^[11] BCF: 20~33 (carp, contact concentration 30ppb, contact time 6 weeks); 23~41 (carp, exposure concentration 3ppb, exposure time 6 weeks)

Molecular structure data

1. Molar refractive index: 35.82

2. Molar volume (cm³/mol): 104.0

3. Isotonic specific volume (90.2K ): 272.7

4. Surface tension (dyne/cm): 47.2

5. Polarizability (10-24cm3): 14.20

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: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[12] Stable

2. Incompatible substances^[13] Acid chlorides, acid anhydrides, strong oxidants

3. Conditions to avoid contact^[14] Heating

4. Polymerization hazard^[15] No polymerization

5. Decomposition products^[16] Hydrogen bromide

Storage method

Storage Precautions^[17] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from o-aminophenol by diazotization and bromination: (1) Diazotization Stir o-aminophenol and water evenly, add concentrated sulfuric acid and crushed ice and cool down to below 5℃. Slowly add sodium nitrite solution and keep the reaction temperature below 5°C to obtain diazonium salt. (2) Bromination Add cuprous bromide to hydrobromic acid to dissolve it, stir and add the heavy nitrogen salt, stir for 0.5h after adding, let it stand, steam distill until the distillate is oil-free, let it stand to separate the oil layer, and The oil is obtained by fractionation under reduced pressure.

Purpose

1. Manufacturing disinfectants, used in organic synthesis, pharmaceutical intermediates, and solvents.

2. Used in organic synthesis. ^[18]

O-aminophenol

Published by BDMAEE on 2024-05-08 | Permalink

Ortho-aminophenol structural formula

Structural formula

Business number	029C
Molecular formula	C6H7NO
Molecular weight	109
label	o-Hydroxyaniline, 2-Aminophenol, 1-amino-2-hydroxybenzene, 2-Amino-1-hydroxybenzene, o-Aminophenol, 2-Aminophenol, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-55-6

MDL number:MFCD00007690

EINECS number:202-431-1

RTECS number:SJ4950000

BRN number:606075

PubChem number:24891176

Physical property data

1. Properties: white or light gray crystalline powder. ^[1]

2. Melting point (℃): 170~174^[2]

3. Octanol/water Distribution coefficient: 0.52~0.62^[3]

4. Solubility: soluble in cold water, ethanol, benzene, and ether. ^[4]

Toxicological data

1. Acute toxicity^[5]

LD50: 951mg/kg (rat oral); 800mg/kg (mouse oral Oral); >1g/kg (guinea pig transdermal)

2. Irritation ^[6] Rabbit eye: 100mg, mild irritation .

3. Mutagenicity ^[7] Microbial mutagenicity: Salmonella typhimurium 333μg/dish.

4. Teratogenicity^[8] The lowest toxic dose (TDLo) of 150mg/kg was given intraperitoneally to hamsters on the 8th day after pregnancy, causing damage to the central nervous system. , eyes, ears, and musculoskeletal system developmental malformations. DNA inhibition: hamster lung 19 μmol/L.

Ecological data

1. Ecotoxicity No data yet

2. Biodegradability^[9] When the COD value of 2-aminophenol is 200 mg/L, domesticated activated sludge is used, and the sludge concentration reaches 100 mg/L. After 5 days (aerobic), the COD removal rate is 95%.

3. Non-biodegradability^[10] In the air, when the hydroxyl radical concentration is 5.00×10⁵ pcs/cm³, the degradation half-life is 5h (theoretical).

Molecular structure data

1. Molar refractive index: 32.37

2. Molar volume (cm³/mol): 90.1

3. Isotonic specific volume (90.2K ): 248.1

4. Surface tension (dyne/cm): 57.4

5. Polarizability (10-24cm3): 12.83

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: 7

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[11] Stable

2. Incompatible substances^[12] Strong oxidants, acid chlorides, acid anhydrides, acids, chloroform

3. Conditions to avoid contact ^[13] Heat

>

4. Hazards of aggregation^[14] No aggregation

Storage method

Storage Precautions^[15] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, acids, 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

Heat o-nitrochlorobenzene in a sodium hydroxide solution and hydrolyze it under a certain pressure to obtain sodium o-nitrophenolate, which is then reduced with alkali sulfide. Then use carbonic acid to separate, cool, filter, soak in sodium bisulfite solution, centrifuge, and dry to obtain the finished product.

Purpose

1. Dye intermediates, used to manufacture sulfur dyes, azo dyes, fur dyes and fluorescent whitening agent EB, etc. Raw materials used in the pesticide industry for the pesticide phosphos.

2. Mainly used to make acid medium blue R, sulfur yellow brown, etc., and can also be used as fur dye. Used in the cosmetics industry to make hair dyes (as compound dyes).

3. Determination of silver and tin and verification of gold. Intermediate of diazo dyes and sulfur dyes.

4. Used in the manufacture of dyes, drugs, and plastic curing agents. ^[16]

Prednisolone acetate

Published by BDMAEE on 2024-05-08 | Permalink

Prednisolone acetate structural formula

Structural formula

Business number	015E
Molecular formula	C23H30O6
Molecular weight	402.49
label	Prednisolone acetate, prednisone acetate, Dehydrohydrocortisone acetate, 11b,17a,21-Trihydroxypregnant-1,4-diene-3,20-dione-21-acetate, Prednisolone acetate, dehydrocortisol acetate, Predsolone acetate, dehydrocortisol acetate, 21-Acetoxy-1,4-pregnadiene-11β,17α-diol-3,20-dione, Prednisolone 21-acetate, 11β,17α,21-Trihydroxy-1,4-pregnadiene-3,20-dione 21-acetate, 1,4-Pregnadiene-11β,17α,21-

Numbering system

CAS number:52-21-1

MDL number:MFCD00037710

EINECS number:200-134-1

RTECS number:TU4152500

BRN number:3111798

PubChem number:24898962

Physical property data

1. Properties: colorless crystalline powder. Odorless. Bitter taste.

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

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

4. Melting point (ºC): 237-239

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 Determined

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

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

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

19. Solubility: Insoluble in water, soluble in ethanol, Slightly soluble in chloroform and acetone.

Toxicological data

1. Acute toxicity: rat subcutaneous LD50: >240mg/kg; mouse subcutaneous LD50: 3500mg/kg 2. Reproductive toxicity: female rat oral TDLo: 1800mg/kg, conception occurs after 2-19 days; femaleRat subcutaneous TDLo: 96g/kg, conception occurs after 11 days; Intravenous TDLo for female mice: 96mg/kg, conception occurs after 11-14 days

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 105.06

2. Molar volume (cm³/mol): 312.5

3. Isotonic specific volume (90.2K ): 855.5

4. Surface tension (dyne/cm): 56.1

5. Polarizability (10-24cm3): 41.65

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: 6

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 6

6. Topological molecule polar surface area 101

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 827

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 7

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

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

Synthesis method

It can be produced by dehydrogenating hydrocortisone acetate using microorganisms or selenium dioxide

Purpose

Applicable to rheumatoid arthritis, rheumatic fever, lupus erythematosus, scleroderma, dermatomyositis, acute lymphoblastic leukemia, etc.

Spironolactone sterol

Published by BDMAEE on 2024-05-08 | Permalink

Structural formula of spirolactone sterol

Structural formula

Business number	015D
Molecular formula	C24H32O4S
Molecular weight	416.57
label	(7α,17α)-7-(acetylmercapto)-17-hydroxy-3-oxopregnant-4-en-21-carboxylic acid γ-lactone, spironolactone, Spironolactone

Numbering system

CAS number:52-01-7

MDL number:MFCD00082250

EINECS number:200-133-6

RTECS number:TU4725000

BRN number:None

PubChem number:24277736

Physical property data

1. Properties: White or off-white fine crystalline powder with a slight mercaptan odor and a slightly bitter taste.

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

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

4. Melting point (ºC): 202～208

5. Boiling point (ºC, normal pressure): 182～184

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): -37

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

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

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

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

14. Critical temperature (ºC): Undetermined

p>

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: Easily soluble in chloroform, benzene, Ethyl acetate, soluble in ethanol, insoluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 112.68

2. Molar volume (cm³/mol): 335.7

3. Isotonic specific volume (90.2K ): 896.8

4. Surface tension (dyne/cm): 50.8

5. Polarizability (10-24cm3): 44.67

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA): 60.4

p>

7. Number of heavy atoms�: 29

8. Surface charge: 0

9. Complexity: 818

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 7

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

It can be synthesized from ethinyl androdiol through Grignard reaction, carboxylation, salt formation, hydrogenation, lactonization, oxidation, elimination, addition and other steps.

Purpose

It is a diuretic and has anti-aldosterone effect. It is used to treat liver disease and nephrotic edema related to excessive aldosterol. Preparations include tablets and capsules.