Prednisolone acetate

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.

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Spironolactone sterol

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.

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norethindrone acetate

Norethisterone acetate structural formula

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. Polarizability10-24cm3):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.

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Ethyltrimethylamine iodide

Structural formula of 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

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O-phenylenediamine

O-phenylenediamine structural formula

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]

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Kabak

Kabaco structural formula

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=111.151.35, in60Response 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.

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o-Toluidine

O-Toluidine Structural Formula

Structural formula

Business number 029A
Molecular formula C7H9N
Molecular weight 107.15
label

2-methylaniline,

1-amino-2-toluene,

2-Methylaniline,

o-Aminotoluene,

2-Toluidine,

Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-53-4

MDL number:MFCD00007730

EINECS number:202-429-0

RTECS number:XU2975000

BRN number:741981

PubChem number:24889242

Physical property data

1. Properties: colorless or light yellow oily liquid [1]

2. Melting point (℃): -16.3 [2]

3. Boiling point (℃): 200.3[3]

4. Relative density (water=1): 1.008 [4]

5. Relative vapor density (air=1): 3.69[5]

6. Saturated vapor Pressure (kPa): 0.0346 (25℃)[6]

7. Heat of combustion (kJ/mol): -4054.3[7]

8. Critical pressure (MPa): 3.75[8]

9. Octanol/water partition coefficient: 1.32[9]

10. Flash point (℃): 85 (CC) [10]

11. Ignition temperature (℃): 481.67[11]

12. Explosion upper limit (%): 7.6[12]

13. Explosion lower limit (%): 1.5 [13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether and dilute acid. [14]

15. Viscosity (mPa·s, 15ºC): 5.195

16. Viscosity (mPa·s, 25ºC): 3.390

17. Heat of evaporation (KJ/kg, b.p.): 416.4

18. Heat of fusion (KJ/kg): 70.3

19. Heat of generation (KJ/ mol): -2.76

20. Heat of combustion (KJ/mol, constant pressure): 4060.9

21. Heat of combustion (KJ/mol, constant volume): 4035.2

22. Specific heat capacity (KJ/(kg·K), 15~64ºC, constant pressure): 2.05

23. Thermal conductivity (W/(m·K), liquid): 0.1845

24. Thermal conductivity (W/(m·K), 20ºC): 0.1586

25. Electrical conductivity (S/m, 25ºC): 3.792×10 -7

Toxicological data

1. Acute toxicity: rat oral LD50: 940mg/kg; rabbit dermal LD50: 3250mg/kg.

2. The methemoglobin produced by o-toluidine has a strong effect on causing neurological disorders and can directly stimulate the bladder, causing severe cystitis, bladder bleeding and hematuria. This product can cause poisoning due to skin absorption, so contact with skin should be avoided. TJ 36-79 stipulates that the maximum allowable concentration in workshop air is 5 mg/m3.

3. Acute toxicity[15]

LD50: 670mg/kg (rat Oral); 3250ul (3250mg)/kg (rabbit transdermal)

LC50: 862ppm (rat inhalation, 4h)

4. Irritation[16]

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

Rabbit eye: 750μg (24h), severe irritation.

5. Mutagenicity[17] Microbial mutagenicity: Salmonella typhimuriumBacteria 40μg/dish. Micronucleus test: human lymphocytes 2mmol/L. Unprogrammed DNA synthesis: human HeLa cells 50μL/L. DNA inhibition: human HeLa cells 50μL/L. Sister chromatid exchange: human lymphocytes 200 μmol/L. Mammalian somatic mutations: human lymphocytes 450mg/L.

6. Carcinogenicity[18] IARC Carcinogenicity Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity[19]

LC50: 100mg/L (96h) (fish)

EC50: 8mg/L (48h) (Daphnia)

IC50: 0.31~6.3mg/L (72h) (algae)

2 .Biodegradability[20]

Aerobic biodegradation (h): 24~168

Anaerobic biodegradation (h): 96~672

3. Non-biodegradability[21]

Photolysis maximum light absorption (nm): 234~284

Photolysis maximum light absorption wavelength range (nm): 62.4~3480

Photooxidation half-life in air (h): 0.394~3.94

Molecular structure data

1. Molar refractive index: 35.31

2. Molar volume (cm3/mol): 107.9

3. Isotonic specific volume (90.2K ): 270.7

4. Surface tension (dyne/cm): 39.5

5. Polarizability (10-24cm3): 13.99

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: 8

8. Surface charge: 0

9. Complexity: 70.8

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. Chemical properties: similar to aniline. Forms salt with acid. Diazotization reaction occurs with nitrous acid to generate diazo compounds. Reacts with alcohols, halogenated hydrocarbons, alkenes, etc. to generate N-alkyl compounds. Alkylation, halogenation, sulfonation, nitration, nitrosation and other reactions can occur on the aromatic nucleus, occurring in the ortho and para positions of the amino group. It is heated to 200°C with powdered sulfur to form a thiazole ring. When oxidized with chromic acid or manganese dioxide in dilute sulfuric acid, p-toluoquinone, 2,2′-dimethylazobenzene or o-nitrotoluene will be generated depending on the conditions. When reduced with lithium, 2-methylcyclohexylamine is obtained.

2. Stability[22] Stable

3. Incompatible substances[23] Strong oxidants, acids, acid chlorides, acid anhydrides, chloroform

4. Conditions to avoid contact[24] Light, heat

5. Polymerization hazard[25] No polymerization

6. Decomposition products [26] Ammonia

Storage method

Storage Precautions[27] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging must be sealed and must not come into contact with air. 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. Obtained from the reduction of o-nitrotoluene. In the reduction reaction, iron powder can be used as the reducing agent, or o-toluidine can be obtained by hydrogenation reaction at 260-280°C in the presence of a copper catalyst. The content of industrial product o-toluidine (total amino content) is above 99%. The hydrogenation reduction method consumes 1,300kg of o-nitrotoluene and 940m3 of hydrogen per ton of product.

2. Its preparation method is: O-nitrotoluene is produced by catalytic hydrogenation and reduction. Due to different hydrogenation catalysts, the reaction conditions vary. For example, if a copper catalyst is used, the reaction temperature is 260°C, and a nickel catalyst can also be used.

Refining method: different according to the manufacturing method , containing impurities such as m-toluidine, p-toluidine, and nitrotoluene. In particular, it contains a large amount of p-toluidine and a trace amount of moisture. The refining method is similar to that of aniline, but it is difficult to separate other toluidines by distillation. Therefore, the crude o-toluidine is first distilled twice, then dissolved in four times the volume of ether, and an equivalent amount of oxalic acid ether solution is added. The generated p-toluidine oxalate is removed by filtration, the ether is evaporated from the filtrate and the generated o-toluidine oxalate is filtered out. Recrystallize 5 times with water containing oxalic acid, and then treat with sodium carbonate solution. The free o-toluidine is dried with calcium chloride and distilled under reduced pressure three times to obtain the pure product.

3. Take o-nitrotoluene, reduce it with iron powder in dilute acid medium, and then separate. The crude o-toluidine obtained above is dissolved with acid to form a salt, and then precipitated with sodium hydroxide to obtain the pure product.

Purpose

1. Used to prepare azo dyesMaterials, triphenylmethane dyes, vulcanization accelerators and saccharin, etc. Also used as analytical reagents.

2. Used in organic synthesis as analytical reagents and dye intermediates.

3. Used for the preparation of sulfide blue, sulfide light yellow GC, sulfide yellow brown 5G, phenol AS-D, red base RL, big red base G, maroon base GBC, acidic pink 3B, reduction Pink R, basic fuchsin and basic pink T, etc. In the pharmaceutical industry, it is used in the preparation of o-cloxacillin, methaqualone, bisupin, rhodin, etc. It is used in the pesticide industry to synthesize pyrimidine. It is also used to synthesize vulcanization accelerators DT, BG, PR, etc.

4. Used as dye intermediate, used in organic synthesis and saccharin synthesis, etc. [28]

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2-Fluorotoluene

2-fluorotoluene structural formula

Structural formula

Business number 0299
Molecular formula C7H7F
Molecular weight 110
label

2-Fluorotoluene,

o-Fluorotoluene,

o-Toluobenzene,

2-methylfluorobenzene

Numbering system

CAS number:95-52-3

MDL number:MFCD00000322

EINECS number:202-428-5

RTECS number:XT2579000

BRN number:1853362

PubChem number:24871093

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.00

3. Relative vapor density (g/mL, air=1): 3.8

4. Melting point (ºC): -62

5. Boiling point (ºC, normal pressure): 115

6. Relative density (20℃, 4℃): 1.0039 13

7. Refractive index: 1.473

8. Flash point (ºC): 12

9. Refractive index at room temperature (n20): 1.1704

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

11. Vapor pressure (mmHg, 20ºC): 21

12. Saturated vapor pressure (kPa, 8.9ºC): 1.33

13. Lennard-Jones parameter (A): 11.67

14. Lennard-Jones parameter ( K): 197.3

15. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -116.9

16. The gas phase standard entropy ( J·mol-1·K-1): 343.91

17. Gas phase standard formation free energy (kJ·mol-1): -40.9

18. Gas phase standard hot melt (J·mol-1·K-1): 116.6

19. Solubility: Soluble in ethanol, ether, acetone, benzene, etc.

Toxicological data

1. Acute toxicity: Oral LD50 of wild birds: 100mg/kg;

Ecological data

This substance is slightly harmful to water bodies.

Molecular structure data

1. Molar refractive index: 31.07

2. Molar volume (cm3/mol): 109.9

3. Isotonic specific volume (90.2K ): 252.0

4. Surface tension (dyne/cm): 27.6

5. Polarizability (10-24cm3): 12.31

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 70.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine ���Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

It does not decompose under normal temperature and pressure. Avoid contact with strong oxidants.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. 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

None yet

Purpose

Used in organic synthesis.

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N,N,N’,N’-tetramethyldiaminomethane

N,N,N',N'-tetramethyldiaminomethane structural formula

Structural formula

Physical competition number 0159
Molecular formula C5H14N2
Molecular weight 102.18
label

Tetramethylmethanediamine,

Bis(dimethylamino)methane,

N,N,N’,N’-Tetramethyldiaminomethane

Numbering system

CAS number:51-80-9

MDL number:MFCD00008328

EINECS number:200-124-7

RTECS number:PA6700000

BRN number:1731946

PubChem number:24848864

Physical property data

None

Toxicological data

1. Acute toxicity: mouse abdominal LD50: 220mg/kg; quail oral LD50: >316mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.65

2. Molar volume (cm3/mol): 125.5

3. Isotonic specific volume (90.2K ): 282.4

4. Surface tension (dyne/cm): 25.5

5. Polarizability (10-24cm3): 12.94

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 35.3

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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2-Chloroaniline

2-Chloroaniline structural formula

Structural formula

Physical competition number 0298
Molecular formula C6H6ClN
Molecular weight 127
label

o-Chloroaniline,

o-Aminochlorobenzene,

2-Chloroaniline,

2-Chlorobenzenamine,

o-Aminochlorobenzene,

Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-51-2

MDL number:MFCD00007656

EINECS number:202-426-4

RTECS number:BX0525000

BRN number:606077

PubChem number:24853944

Physical property data

1. Properties: colorless, transparent to light yellow oily liquid with ammonia odor. [1]

2. Melting point (℃): -1.94[2]

3. Boiling point (℃): 209[3]

4. Relative density (water = 1): 1.21[4]

5. Relative vapor Density (air=1): 4.4[5]

6. Saturated vapor pressure (kPa): 0.13 (46.3℃)[6]

7. Critical pressure (MPa): 4.59[7]

8. Octanol/water partition coefficient: 1.9[8]

9. Flash point (℃): 97; 103 (CC) [9]

10. Ignition temperature (℃): 500 [10]

11. Explosion upper limit (%): 8.8[11]

12. Explosion lower limit (%) : 1.5[12]

13. Solubility: Insoluble in water, soluble in ethanol, ether and most organic solvents. [13]

Toxicological data

1. Acute toxicity: mouse oral LD50: 256g/kg; cat skin contact LD50: 222mg/kg; cat subcutaneous LDLo: 310mg/kg;

2. Other multiple dose toxicity : Inhalation TDLo in rats: 14560mg/kg/13W-I; Oral TDLo in mice: 14560mg/kg/13W-I;

3. It is moderately toxic. Easily absorbed by the skin and has hemolytic effect. Can damage the liver and kidneys and cause bladder cancer. The symptoms of poisoning are similar to those of aniline.

4. Acute toxicity[14] LD50: 256mg/kg (mouse oral)

5. Irritation No information available

6. Mutagenicity[15] DNA repair: E. coli 500μg/L. Microbial mutagenicity: Aspergillus nidulans 200mg/L. Mammalian somatic mutation: hamster lung 600μg/L.

Ecological data

1. This substance is harmful to the environment. It is recommended not to let it enter the environment.

2. Ecotoxicity[16]

LC50: 5.65mg/L (96h ) (fathead minnow, dynamic); 6.3mg/L (48h) (medaka)

EC50: 4.2mg/L (24h), 1.8mg/L (48h) (water flea); 200mg /L (24h) (Tetrahymena pyriformis, static); 90mg/L (48h), 40mg/L (72h), 35mg/L (96h) (Scenedesmus, static)

3. Biodegradability[17] MITI-I test, initial concentration 100ppm, sludge concentration 30ppm, degradation 2.7% after 2 weeks.

4. Non-biodegradability[18] In the air, when the hydroxyl radical concentration is 5.00×105pcs/cm3, the degradation half-life is 12h (theoretical).

5. Bioconcentration[19] BCF: 5.4~9 ( Carp, exposure concentration 0.1ppm, exposure time 8 weeks); <14~32 (carp, exposure concentration 0.01ppm, exposure time 8 weeks).

Molecular structure data

1. Molar refractive index: 35.38

2. Molar volume (cm3/mol): 103.6

3. Isotonic specific volume (90.2K ): 268.9

4. Surface tension (dyne/cm): 45.3

5. Polarizability (10-24cm3): 14.02

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: 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. Chemical properties: Due to the chlorine substitution on the aromatic nucleus, the basicity of o-chloroaniline (25℃, pKa=2.636) is much weaker than that of aniline (25℃, pKa=4.595). The chemical properties are similar to aniline and can form salts with inorganic acids, but the acylation reaction and diazotization reaction are slower.

2. This product is highly toxic. Poisoning may occur if swallowed, inhaled vapor or absorbed through skin. It is hemolytic and can cause bladder cancer. During operation, avoid inhaling vapor and prevent contact with skin. Production equipment should be sealed to prevent leakage. The production site should be well ventilated. Operators should wear protective equipment.

3. Stability[20] Stable

4. Incompatible substances[21] Acids, acid chlorides, acid anhydrides, chloroform, strong oxidants

5. Conditions to avoid contact [22] Heating

6. Polymerization hazard[23] No polymerization

7. Decomposition products[24 ] Ammonia, chloride

Storage method

Storage Precautions[25] 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. Obtained from the reduction of o-nitrochlorobenzene: reduce with iron powder in hydrochloric acid medium, reflux for 6-8 hours, and obtain the finished product through steam distillation and vacuum distillation. Iron powder reduction can also be carried out in the presence of formic acid: add 2m3 boiling water to a 10m3 cast iron reduction kettle, then add 100kg o-nitrochlorobenzene, 15kg formic acid, and 1.5t iron powder to perform the reduction reaction. Add 4t o-nitrochlorobenzene in portions within 17-20h. In the meantime, when the reduction reaction proceeds for a quarter of an hour, add 1t of o-nitrochlorobenzene, and at the same time, add 1.5t of iron powder and 15kg of formic acid. If the reaction is slow, add another 1t of iron powder. After the reaction is completed, let it stand to separate the amine layer, let it stand again, let the iron precipitate, and steam the iron slag to distill out the amine. The crude product was distilled under reduced pressure to obtain 3160kg of o-chloroaniline with a yield of 95%. Raw material consumption quota: o-nitrochlorobenzene 1300kg/t, iron powder (90%) 1450kg/t, hydrochloric acid (37%) 380kg/t.

2. The preparation method is O-chloronitrobenzene, iron filings, dilute hydrochloric acid and water are refluxed for 6 to 8 hours, distilled to obtain a crude product, and then distilled to obtain a finished product.
Or use catalytic hydrogenation, that is, use o-chloronitrobenzene as raw material and hydrogenate it in the presence of a catalyst to obtain the finished product.

Refining method: o-chloroaniline is obtained by reducing o-chloronitrobenzene and then vacuum distillation. If it contains the para-isomer, it can be dissolved with an equal amount of sulfuric acid and then steam distilled. The para-isomer remains in the form of sulfate for separation purposes. It can also be dissolved in 10% hot hydrochloric acid. After cooling, the ortho-isomer will crystallize out as hydrochloride salt.

Purpose

1. Used as dye intermediates, solvents, fungicides and reagents. Used as an intermediate for pesticides, synthetic resins, etc. Used to prepare ice dye color base, that is, yellow base GC. It can also be used as the diazo component of azo dyes (such as acid black and acid blue) to produce Permanent Yellow R, Permanent Red FR, Hansa Yellow HR, etc.

2. Methyldichloroaniline is a cross-linking agent used to prepare medicines, pesticides and polyurethane resins. It can also be used in organic synthesis.

3. Used as dye intermediates, solvents, fungicides and reagents. [26]

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