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3-Chloro-4-methylaniline

admin 5月 9th, 2024 News

3-chloro-4-methylaniline structural formula

Structural formula

Business number	029Q
Molecular formula	C7H8ClN
Molecular weight	141
label	None

Numbering system

CAS number:95-74-9

MDL number:MFCD00007773

EINECS number:202-446-3

RTECS number:XU5111000

BRN number:636511

PubChem number:24854163

Physical property data

1. Properties: yellow or brown liquid

2. Density (g/mL, 20?): 1.17

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

4. Melting point (ºC): 26

5. Boiling point (ºC, normal pressure): 237-238.5

6. Boiling point (ºC, 1.60kPa): 113-114

7. Refractive index: 1.584

8. Flash point (ºC): 100

9. Specific optical rotation Degree (º): Undetermined

10. Autoignition point or ignition temperature (ºC): >500

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

19. Solubility: Dissolved in In ethanol or benzene, it is slightly soluble in hot water and insoluble in cold water.

Toxicological data

1. Acute toxicity: rat oral LD50: 1500mg/kg; rat intraperitoneal LD50: 325mg/kg; rat intravenous LD50: 48mg/kg; mouse oral LD50: 13mg/kg; pigeon viagra Oral LD50: 13 mg/kg; Oral LD50 of quail: 1 mg/kg; Oral LD50 of wild birds: 2400 ?g/kg;

2. Mutagenicity

Oral administration of rats DNA synthesis: 100 mg/kg;

Oral mutation test in mice: 300mg/kg

Oral DNA inhibition in rats: 200 mg/kg;

Ecological data

This substance may be harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 40.20

2. Molar volume (cm³/mol): 119.9

3. Isotonic specific volume (90.2K ): 306.6

4. Surface tension (dyne/cm): 42.7

5. Polarizability (10-24cm3): 15.94

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. ComplexImpurity: 94.9

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain atomic stereocenter Quantity: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

Avoid light and contact with strong oxidants, acids, acid anhydrides, and acid chlorides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, acids, acid anhydrides, acid chlorides, 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 chlorination and reduction of p-nitrotoluene. 1. Chlorination Add nitrotoluene to the reaction pot, heat to 75°C, add anhydrous ferric chloride and iodine, stir for 10-20 minutes, start chlorine flow at 60°C, and keep the chlorination temperature at 55-70°C , when the melting point of chloride is >58.5°C and does not grow within 20 minutes. Catch the air, raise the temperature to 80-90°C, and keep it for 1.5-2 hours to obtain 2-chloro-4-nitrotoluene with a yield of 98%. 2. Reduction: Add the prepared sodium sulfide solution into the reaction pot, add the above-mentioned 2-chloro-4-nitrotoluene at 70-80°C, reflux for 4 hours, the temperature is 110±5°C, the purity of the amine oil is >98.5%, melting point When >19°C, distill to obtain the finished product with a yield of 90%. If iron powder is used for reduction, the reaction temperature is about 100°C, and the reactants are extracted with toluene. The yield is about 95%.

2. The preparation method is to add molten 3-chloro-4-methylnitrobenzene and solvent into the autoclave, and then pump a certain amount of catalyst and distilled water into the autoclave under negative pressure. The hydrogenation reaction is catalyzed under a certain temperature and pressure, and then the materials are pumped into the storage tank, left to stand and stratified, and the materials are rectified in the distillation kettle to obtain the solvent and the finished product respectively.
You can also use sodium sulfide for reduction. Add sodium sulfide to the reaction pot, add 3-chloro-4-methylnitrobenzene at 70~80°C, reflux for 4 hours, and the temperature is (110±5)°C, and the reaction After completion, the mixture is separated into layers and distilled to obtain the finished product.

Purpose

Organic synthesis intermediate, used in the production of organic pigment intermediate 2B acid and pesticide chloromylon.

1-Naphthylamine-8-sulfonic acid

admin 5月 9th, 2024 News

1-Naphthylamine-8-sulfonic acid structural formula

Structural formula

Business number	01T4
Molecular formula	C10H9NO3S
Molecular weight	223.25
label	Peripheral acid, 1,8-Clif acid, 8-amino-1-naphthalenesulfonic acid, forced acid, 1,8-Klev acid, 1-Naphthylamine-8-sulfonic acid, 8-Naphthylamine-1-sulfonic acid, 1,8-naphthylamine sulfonic acid, 8-aminonaphthalene-1-sulfonic acid, Peri acid, 8-Amino-1-naphthalenesulfonic acid, 8-Aminonaphthalene-1-sulphonic acid

Numbering system

CAS number:82-75-7

MDL number:MFCD00035730

EINECS number:201-437-1

RTECS number:None

BRN number:983230

PubChem ID:None

Physical property data

1. Character: white needle-like crystal

2. Density (g/mL, 25/4?): 1.72

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

4. Melting point (ºC): >350

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9 . Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility : Soluble in glacial acetic acid, slightly soluble in hot water, very slightly soluble in cold water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 58.27

2. Molar volume (cm³/mol): 148.6

3. Isotonic specific volume (90.2K): 433.1

4. Surface tension (dyne/cm): 72.1

5. Polarizability (10^-24cm³): 23.10

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Topological molecular polar surface area (TPSA): 80.4

6. Number of heavy atoms: 15

7. Surface charge: 0

8. Complexity: 322

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 0

11. Uncertain number of atomic stereocenters: 0

12. Determined number of chemical bond stereocenters: 0

13. Uncertain chemical bond formation Number of structural centers: 0

14, Number of covalent bond units: 1

Properties and stability

Contains one molecule of crystal water, which is lost when heated to 130°C.

Poisonous. Can cause poisoning if swallowed or absorbed through skin. Protective measures should be taken during the production process, good ventilation should be maintained at the production site, and operators should wear protective equipment.

Storage method

Should be sealed, dry and protected from light.

Packaged in 50kg plywood barrels or wood fiber round barrels lined with PVC bags. The mouth of the bag should be tied tightly and the lid of the bucket must be tightly sealed.

Synthesis method

The naphthalene method is mainly used. It is obtained by using naphthalene as raw material, low-temperature sulfonation with sulfuric acid, nitration with nitric acid, neutralization with magnesium carbonate, reduction of iron powder, and then acid precipitation and filtration. During the production of Klev’s acid, a mixed magnesium salt of aminonaphthalene sulfonate is obtained, which also contains magnesium salt of 1,8-aminonaphthalene sulfonate. These three isomer magnesium salts have different solubilities at different temperatures. During operation, the mixed solution (reducing solution) is first concentrated to a certain concentration, cooled to 30-32°C, and 1,6-aminonaphthalene sulfonic acid is precipitated first. Magnesium salt (after filtration, acid precipitation yields 1,6-Klef acid); the filtrate is partially acidified by adding sulfuric acid, stirred at 40-45°C for 12 hours, and 1-naphthylamine-8-sulfonic acid is obtained by filtration. The filtrate is further subjected to acid precipitation to obtain 1,7-Klev acid.

Purpose

Dye chemistry, synthesis of azo dyes. Organic Synthesis. Used to manufacture a series of aniline dyes and intermediates, such as phenyl peric acid, tolyl peric acid, amino C acid, Chicago acid, navy gray and sulfide dark green 3GW, etc.

2,4-Dichlorotoluene

admin 5月 9th, 2024 News

2,4-Dichlorotoluene Structural Formula

Structural formula

Business number	029P
Molecular formula	C7H6Cl2
Molecular weight	161
label	2,4-Dichloro-1-methylbenzene, 2,4-Dichlorotoluene (dichlorotoluene), 2,4-Dichloro-1-toluene, 2,4-Dichloro-1-methylbenzene, 2,4-Dichloromethylbenzene, Aromatic halogen derivatives

Numbering system

CAS number:95-73-8

MDL number:MFCD00000583

EINECS number:202-445-8

RTECS number:XT0730000

BRN number:1931691

PubChem number:24848696

Physical property data

1. Properties: colorless and transparent liquid with pungent odor. ^[1]

2. Melting point (?): -13.5^[2]

3. Boiling point (?): 200^[3]

4. Relative density (water = 1): 1.25^[4]

5. Critical pressure (MPa): 3.59^[5]

6. Octanol/water partition coefficient: 4.24^[6]

7 .Flash point (?): 79.44^[7]

8. Ignition temperature (?): >500^[8]

9. Explosion upper limit (%): 4.5^[9]

10. Explosion lower limit (%): 1.9^[10]

11. Solubility: Insoluble in water, miscible in ethanol, ether and benzene. ^[11]

Toxicological data

1. Acute toxicity: rat oral LD50: 3249mg/kg; mouse oral LD50: 2400mg/kg; guinea pig oral LD50: 5mg/kg;

2. Other multiple dose toxicity : Rat oral TDLo: 6440mg/kg/2W-I; Rat oral TDLo: 28980mg/kg/9W-I;

3. Acute toxicity^{[ 12]} LD50: 2400mg/kg (orally in rats); 2900mg/kg (orally in mice)

4. Irritation No information yet

Ecological data

1. Ecotoxicity^[13] LC50: 4.6mg/L (7d) (fish)

2. Biodegradability No data yet

3. Non-biodegradability^[14] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, the degradation half-life is 12d (theoretical).

4. Bioconcentration^[15] BCF: 1000 (theoretical)

Molecular structure data

1. Molar refractive index: 40.86

2. Molar volume (cm³/mol): 129.6

3. Isotonic specific volume (90.2K ): 316.6

4. Surface tension (dyne/cm): 35.6

5. Polarizability: 16.20

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecular polarity.??Area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 92.9

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic 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^[16] Stable

2. Incompatible substances^[17] Strong oxidizing agent

3. Conditions to avoid contact^[18] Heating

4. Polymerization Hazards^[19] No polymerization

5. Decomposition products^[20] Hydrogen chloride

Storage method

1. Storage precautions^[21] 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. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

2. If this product is exposed to fire, it should be stored in a cool and ventilated place, away from fire and heat sources, and stored separately from oxidants, food, feed, and seeds. Pay attention to keeping the packaging intact. Store and transport according to regulations for flammable materials.

Synthesis method

Production method: Its preparation methods include the following.
? Para-chlorotoluene method
Put para-chlorotoluene and catalyst ZrCl₄ into the reactor, pass chlorine gas to carry out chlorination reaction, control the amount of chlorine gas until the reaction is completed, and stop reaction, the obtained reactant contains 85.1% of 2,4-dichlorotoluene. If FeCl₃ is used as the catalyst to perform the chlorination reaction at 10-15°C until the relative density of the solution is 1.025, the product will contain 2,4-dichlorotoluene and 3,4-dichlorotoluene, the mass ratio of the two components is 100:30. After chlorination is completed, wash with water until neutral, and treat it with 10% NaOH solution at 100-110°C to remove other impurities. The treated chloride is distilled and separated in a high-efficiency distillation tower (2,4-dichloro Toluene b.p.200?, 3,4-dichlorotoluene b.p.207?). The yields of 2,4-dichlorotoluene and 3,4-dichlorotoluene were 64.4% and 19.8% respectively.

?O-chlorotoluene method
O- Chlorotoluene is chlorinated using sulfuryl chloride as the chlorinating agent at 142-196°C. The products include 2,4-dichlorotoluene and 2,3-dichlorotoluene, as well as unreacted raw materials. Its composition They are 55%, 6% and 39% respectively. After distillation (2,4-dichlorotoluene b.p. 200?, 2,3-dichlorotoluene b.p. 207~208?, o-chlorotoluene b.p. 157~159?), 2,4-dichlorotoluene is separated.
?O-nitrotoluene method
O-nitrotoluene is chlorinated in the presence of FeCl₃ catalyst at 35~40?. When the relative density of the reactants reaches 1.320(15 ?), wash the material until neutral. The reactants include 15% of raw materials, 49% of 2-chloro-6-nitrotoluene, 21% of 4-chloro-2-nitrotoluene, and 15% of polychlorides. After distillation and crystallization, 2-chloro-6-nitrotoluene and 4-chloro-2-nitrotoluene were obtained, with yields of 50% and more than 30% respectively. 4-chloro-2-nitrotoluene was added Hydrogen reduction reaction and steam distillation yield 4-chloro-2-aminotoluene, which is then diazotized and CH₂Cl₂ is added for Sandmeyer reaction to yield 2,4 -Dichlorotoluene. This method is used to produce 4-chloro-2-nitrotoluene, a by-product of 2-chloro-6-nitrotoluene (used as an intermediate for the herbicide quinclorac).
?2,4-Diaminotoluene method
2,4-Diaminotoluene is diazotized in the presence of NaNO₂ and hydrochloric acid, and then in Cu_{2 Sandmeyer reaction is carried out in the presence of}Cl₂ to obtain 2,4-dichlorotoluene.
?3-Chloro-4-methylaniline method
Add 3-chloro-4-methylaniline and hydrochloric acid into the reaction kettle, and add NaNO₂The aqueous solution is added dropwise within 2 to 3 hours to carry out the diazotization reaction, and then the diazotization solution is added dropwise to the diazotization solution containing Cu₂Cl₂ at 2 to 5°C. The hydrochloric acid solution is subjected to Sandmeyer reaction to obtain 2,4-dichlorotoluene.

Among the above methods, p-chlorotoluene is used The chlorides produced as raw materials with o-chlorotoluene contain many impurities and have similar boiling points. Only by using a high-efficiency distillation tower to obtain more than 98% of 2,4-dichlorotoluene can we obtain 2,4-dichlorotoluene. These two methods are difficult to operate and require high equipment investment costs. The 2,4-diaminotoluene method is not suitable for industrialization, but the basic principles of preparing 2,4-dichlorotoluene by the o-nitrotoluene method and the 3-chloro-4-methylaniline method are the same, both of which require diazotization and Sandmeyer Reactive, there is a disadvantage of more waste water. The o-nitrotoluene method co-produces 2-chloro-6-nitrotoluene, which is further reduced to obtain 2-chloro-6-aminotoluene, which is an important intermediate for the production of the herbicide quinclorac.

Purpose

1. Pesticide intermediates, used to manufacture 2,4-dichlorobenzyl chloride and 2,4-dichlorobenzoyl chloride. It is used in the pharmaceutical industry to manufacture the antimalarial drug Adipine.

2. Used as a solvent for pharmaceuticals and organic synthesis. ^[22]

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3-Chloro-4-methylaniline

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

1-Naphthylamine-8-sulfonic acid

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

2,4-Dichlorotoluene

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT