PU Technology – Page 63

1,2,4-Trimethylbenzene

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

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

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

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]

Prednisolone acetate

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

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

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

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.

norethindrone acetate

Structural formula

Business number	015C
Molecular formula	C22H28O3
Molecular weight	340.46
label	norethindrone acetate, 17β-Hydroxy 9-nor-17α-pregnant-4-en-20-yn-3-one-17-acetate, 17α-Ethynyl-19-nortestosterone 17β-acetate, 17-Hydroxy-19-nor-17α-4-pregnen-20-yn-3-one acetate, 19-Norethindrone acetate, 19-Norethisterone 17-acetate, 17α-Ethynyl-17β-hydroxy-19-nor-4-androsten-3-one 17-acetate

Numbering system

CAS number:51-98-9

MDL number:MFCD00198397

EINECS number:200-132-0

RTECS number:RC8965000

BRN number:None

PubChem number:24897767

Physical property data

1. Character:White or off-white crystalline powder

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): Undetermined

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

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º):Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

17. Explosion 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: 99.79

2. Molar volume (m³/mol):312

3. isotonic specific volume (90.2K):810.1

4. Surface Tension (dyne/cm):45.4

5. Dipole moment ( D):（1D=3.33×10-³⁰C·m）

6. Polarizability（10^-24cm³):39.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):3.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 8

6. Topological molecular polar surface area (TPSA):43.4

7. Number of heavy atoms: 25

8. �Surface charge: 0

9. Complexity: 695

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

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

Synthesis method

With4-Dimethylaminopyridine(DMAP) is a catalyst to react norethindrone and acetic anhydride to directly obtain norethindrone-17-acetate.

Purpose

Progesterone drugs, used for irregular menstruation; functional uterine bleeding; endometriosis, etc.

Ethyltrimethylamine iodide

Structural formula

Business number	015B
Molecular formula	C5H14IN
Molecular weight	215.08
label	None

Numbering system

CAS number:51-93-4

MDL number:MFCD00054229

EINECS number:200-131-5

RTECS number:BQ6045000

BRN number:3911187

PubChem number:24845649

Physical property data

None yet

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 40mg/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: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 33.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

O-phenylenediamine

Structural formula

Business number	029B
Molecular formula	C6H8N2
Molecular weight	108
label	1,2-phenylenediamine, O-phenylenediamine, 1,2-diaminobenzene, OPD, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-54-5

MDL number:MFCD00007721

EINECS number:202-430-6

RTECS number:SS7875000

BRN number:606074

PubChem number:24856671

Physical property data

1. Properties: colorless monoclinic crystal ^[6]

2. pH value: 8.7 (1% solution) ^[7]

3. Melting point (℃): 102~104^[8]

4. Boiling point (℃): 252~258^[9]

5. Relative density (water=1): 1.03^[10]

6. Relative vapor density (air=1): 3.7^[11]

7. Saturated vapor pressure (kPa): 0.33 (100℃)^[12]

8 .Critical pressure (MPa): 5.18^[13]

9. Octanol/water partition coefficient: 0.15^[14]

10. Flash point (℃): 156 (CC) ^[15]

11. Explosion limit (%): 9.8^[16]

12. Lower explosion limit (%): 1.5^[17]

13. Solubility: slightly soluble in cold water, easily soluble in ethanol, ether, Chloroform. ^[18]

Toxicological data

1. Acute toxicity^[19] LD50: 1070mg/kg (rat oral)

2. Irritation No information available

3. Mutagenicity^[20] Microorganisms Mutagenicity: Salmonella typhimurium 1g/L. Micronucleus test: mice take 216mg/kg orally (24h). DNA damage: human lymphocytes 15mmol/L. DNA inhibition: human HeLa cells 7mmol/L. Cytogenetic analysis: human lymphocytes 10mmol/L.

Ecological data

1. It is extremely harmful to water and toxic to fish. Do not let the product enter the water body.

2. Ecotoxicity^[21] LC50: 24mg/L (96h) (zebrafish); 280mg/ L (96h) (bluegill sunfish)

3. Biodegradability No data available

4. Non-biodegradability^[22] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 2.2h (theoretical).

Molecular structure data

1. Molar refractive index: 34.72

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K ): 258.9

4. Surface tension (dyne/cm): 57.5

5. Polarizability (10-24cm3): 13.76

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: None

6. Topological molecule polar surface area 52

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 62.9

10. Number of isotope atoms: 0

11. Determine the atoms Number of stereocenters: 0

12. Uncertain number of stereocenters of atoms: 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^[23] Stable

2. Incompatible substances^[24] Strong acids, strong oxidants, acid anhydrides, acid chlorides

3. Conditions to avoid contact^[25] Heat and light

4. Polymerization hazard^[26] No polymerization

5. Decomposition products^[27] Ammonia

Storage method

Storage Precautions^[28] 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

1. Use o-nitroaniline as raw material and use sodium sulfide reduction method or catalytic hydrogenation reduction method to prepare o-phenylenediamine. Add 21% sodium sulfide solution and o-nitroaniline to the reduction pot, raise the temperature to 90°C, seal and raise the temperature to 105-110°C, increase the pressure to 0.1-0.2MPa, stir and reduce for 5 hours, cool down to below 40°C, and filter . Heat and melt the filter cake, distill under reduced pressure, and collect the 140-210°C (7.89kPa) fraction which is o-phenylenediamine, with a yield of 70-80%. The hydrogenation process is carried out in an autoclave with a reaction temperature of 95-105°C and a pressure of about 2MPa. The hydrogenation reaction is carried out under the action of a nickel catalyst for about 1 hour until the hydrogen pressure does not drop. The yield of o-phenylenediamine is above 97%.

2. The preparation methods are as follows Several kinds.
O-nitroaniline and sodium sulfide reduction method
Use o-nitroaniline and sodium sulfide solution to react at a pressure of 98~196kPa and a reaction temperature of 105~110℃, or at a reaction temperature of 120~130 ℃ and normal pressure, the reaction time is 3 to 4 hours, and o-phenylenediamine is obtained.
O-nitroaniline hydrogenation reduction method
Using o-nitroaniline as raw material and Raney nickel as catalyst, control the temperature in the autoclave to 95~105°C, and continuously vent hydrogen until the pressure does not drop. The product was obtained by stirring the reaction under a pressure of 1.960 MPa.
Among the above two preparation methods, the sodium sulfide reduction method produces a product with higher purity and a relatively mature process route. Many domestic factories use this method to produce o-phenylenediamine. However, this method has poor labor protection conditions and produces more waste water. However, there are still some problems in the process of catalytic hydrogenation, and industrialization needs to be further improved. In addition, there is also the o-dichlorophenyl ammonialysis method, which has been studied by many domestic units, but has not yet been industrialized.

3. Put 69 grams (0.5 mol) o-nitroaniline, 40 ml of 20% sodium hydroxide solution and 200 ml of 95% ethanol. Stir the mixture vigorously and heat on a steam bath until the solution slowly boils. Stop heating, divide 130 grams (2 grams atoms) of needle powder (purity not less than 80%, the dosage is calculated based on 130 grams of material with a purity of 100%) into 10 grams each and add them gradually, the interval J is to keep the solution boiling. . After adding zinc powder, return the mixture and continue stirring for 1 hour. The color of the solution changes from deep red to nearly colorless. The hot mixture was suction filtered, and the remaining zinc was returned to the flask, and extracted twice with 1 ml of hot ethanol in each portion. Add 2 to 3 grams of sodium bisulfite to the combined filtrate, and then concentrate the solution on a steam bath under reduced pressure (with a water pump) to a volume of 125 to 150 ml. After sufficient cooling in an ice-salt bath, collect the light yellow crystals, wash them once with a small amount of ice water, and dry them in a vacuum desiccator. The yield of melted crude o-phenylenediamine in }’7-1 }} is 46 to 50 grams (85-93%). If a purer product is required, the product can be dissolved in 150-175 ml of hot water containing 1 to 2 grams of sodium bisulfite and treated with activated carbon. After sufficient cooling in ice-salt refrigerant, filter out the colorless crystals and wash with 10 = 15 ml of ice water.
The free diamine can also be converted into dihydrochloride by the following method and refined. Dissolve crude o-phenylenediamine in a mixture of 90-100 ml concentrated hydrochloric acid (specific gravity 1.19) and 50-60 ml water containing 2-3 g stannous chloride, and treat the hot solution with activated carbon. In the heat Add 150 ml of concentrated hydrochloric acid to the colorless filtrate, and then cool it thoroughly in an ice-salt bath. Filter out the colorless crystals with suction, wash with a small amount of cold concentrated hydrochloric acid, and Drying over solid sodium hydroxide in vacuum. The yield of o-phenylenediamine dihydrochloride is 77-81 g (85-90% of the theoretical yield based on the weight of o-nitroaniline used

Purpose

1. As a pesticide intermediate, dye intermediate. Used to prepare reductionRaw materials and cationic dyes, used to produce fur yellow brown M, cationic dyes, vat red GG, vat orange GR. Also used in the manufacture of polyamide, polyurethane and leveling agents. It is used in the pesticide industry to synthesize systemic fungicides (carbendazim, thiophanate and thiophanate-methyl).

2. Synthesize a variety of heterocyclic intermediates. Used to prepare antioxidants.

3. O-phenylenediamine is the main intermediate for pesticides, medicines, dyes, and developing rubber agents. O-phenylenediamine and its derivatives can be used as starting materials to react with carbonyl compounds through thermal reaction and microwave irradiation to form benzopolynitrogen heterocyclic aromatic compounds, such as benzimidazoles, quinoxalines and benzazepines. Miscellaneous categories, etc.

When o-phenylenediamine reacts with 2-pyridinecarboxaldehyde, the N4 Schiff base ligand is obtained1^[1], but when 2 When -pyridine carboxaldehyde was replaced with 2-acetylpyridine, using methyl chloroformate as the catalyst, the corresponding N4 Schiff base ligand2 was not obtained in the reaction in isopropanol, but benzene was obtained. The six-membered ring product is 2-(2′-pyridyl)quinoxaline3^[2].

O-phenylenediamine and two equivalents When the aromatic aldehyde reacts in methanol, the corresponding five-membered nitrogen heterocyclic benzimidazole derivative (formula 1)^[3] is generated.

Utilizing o-phenylenediamine and its The derivative and 2-acetylpyridine were used as raw materials, using p-toluenesulfonic acid as the catalyst, in methanol solvent, heated (50~60 ºC) and stirred for 10~20 hours to obtain a benzo six-membered ring product (Formula 2) ^[4,5].

The raw material aromatic aldehyde in formula 1 When replaced by an acetyl aromatic compound, a benzo seven-membered ring product, that is, a benzazepine compound (Formula 3) is obtained.

Change the reaction method to microwave radiation Benzazepine compounds (Formula 4) can also be obtained by combining o-phenylenediamine and its derivatives with acetyl aromatic compounds.

4. As a pesticide intermediate, Dye intermediates. ^[29]

Kabak

Structural formula

Business number	015A
Molecular formula	C6H15ClN2O2
Molecular weight	182.65
label	carbamylcholine, Carbamylcholine hydrochloride, carbachol, Ammonium Chloride Formylcholine, Hydroxyurea, chromatogram, Kabadin, Capco, chloroacylcholine, choline, Carbamylcholine chloride, Carbamylcholine chloride, carbamylcholine chloride, Carbamoylcholine chloride, (2-Hydroxyethyl)trimethylammonium chloride carbamate

Numbering system

CAS number:51-83-2

MDL number:MFCD00012011

EINECS number:200-127-3

RTECS number:GA0875000

BRN number:3917459

PubChem number:24277829

Physical property data

1. Character:It is a white crystalline powder, hygroscopic, odorless, and has a faint smell similar to fatty amines.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 204-205

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

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

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º):Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. oil and water Alcohol/Water) distribution Log value of coefficient: Undetermined

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

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

19. Solubility: Soluble in water, ethanol, methanol, insoluble in acetone, ether or chloroform.

Toxicological data

None yet

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: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 52.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 117

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

If placed in an open container, it will produce a slight odor of fatty amines. Hygroscopic.

Storage method

Should be sealed and stored in a dry place.

Synthesis method

Withβ-Chlorohydrin is used as raw material and acylated with phosgene to prepare chloroformic acid-β-Ethyl chloride: Then reacts with ammonia to form carbamic acid-β-Ethyl chloride, and finally reacts with trimethylamine to form a quaternary ammonium salt to obtain kappa Choline: Another method of preparing carbachol is to use choline chloride and urea as raw materials: when the ingredients are used, the ratio of choline chloride: urea: sodium nitrite: sulfuric acid=1：1：1.15：1.35, in60℃Response about40h, can be used as 71%The yield of carbachol was obtained.

Purpose

This product is a cholinergic drug and is also used as a parasympathetic stimulant. When used as veterinary medicine, it is used in large animals to treat acute abdominal pain in horses.