PU Technology – Page 61

3-Chloro-4-methylaniline

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 μg/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

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

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.
① 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.

②O-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.
③O-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).
④2,4-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.
⑤3-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]

Pentachloronitrobenzene

Structural formula

Business number	01T3
Molecular formula	C6Cl5NO2
Molecular weight	295.33
label	Soil particles scattered, Pentachloronitrobenzene raw powder, Nitro-pentachlorobenzene, Digging raw powder, Botrilex,Chinozan,Pentagen,Terrachlor, Fungicides; aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:82-68-8

MDL number:MFCD00007065

EINECS number:201-435-0

RTECS number:DA6650000

BRN number:1914324

PubChem number:24898950

Physical property data

1. Properties: Colorless or slightly yellow crystals with a musty smell

2. Density (g/mL, 25/4℃): 1.718

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

4. Melting point (ºC): 146

5. Boiling point (ºC, normal pressure): 328

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: Insoluble in water, slightly soluble in alcohol, benzene, chloroform, carbon disulfide

Toxicological data

Acute toxicity:

Rat caliber LD50: 750 mg/kg; rat inhalation LC50: 1400 mg/kg;

Rat abdominal LD50: 5 mg/kg;

Mouse caliber LD50: 1400 mg/kg; mouse inhalation LC50: 2 mg/kg;

Dog caliber LD: 2500 mg/kg;

Rabbit caliber LD50: 800 mg/kg; Rabbit skin LD: >4 gm/kg;

2. Chronic toxicity/carcinogenicity: Mouse caliber TDL0: 135 gm/kg/77W-C

3. Teratogenicity

E. coli: 1 mg/disc; E. coli: 10 mg/plate; E. coli: 20 umol/L

Aspergillus: 5 umol/L

Ecological data

None yet

Molecular structure data

1. MooreEmissivity: 57.27

2. Molar volume (cm³/mol): 161.0

3. Isotonic specific volume (90.2K): 442.1

4. Surface tension (dyne/cm): 56.8

5. Polarizability (10^-24cm³): 22.70

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 219

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

It has stable chemical properties, is not easy to volatilize, is not easy to be hydrolyzed and oxidized, and is not affected by sunlight, temperature and pH, and has a long residual effect in the soil.

Low-toxic fungicides and medicines. Rat acute oral administration: LD501700mg/kg. Production equipment should be airtight. Operators should wear protective equipment.
　

Storage method

Keep sealed and protected from light

This product is packed in iron drums, with a net weight of 50kg or 100kg per drum. Store in a cool, dry place to prevent moisture. Store and transport according to general chemical regulations.

Synthesis method

Use iodine as the catalyst and chlorosulfonic acid as the solvent to react 2,4,5-trichloronitrobenzene with chlorine at 80-85°C. The dosage of solvent chlorosulfonic acid is 1-3 times the weight of chloronitrobenzene, the dosage of iodine is 0.2-0.3% of the weight of chloronitrobenzene, and chlorine is passed through to an excess of 1%. Then cool to 30°C, filter out pentachloronitrobenzene, wash with 80-90°C hot water until neutral, and dry at 70°C to obtain a product with a content of 98-99% and a yield of 94%. 2,4,5-Trichloronitrobenzene is obtained by nitration of 1,2,4 trichloronitrobenzene. The above method consumes iodine and chlorosulfonic acid, and the equipment is easy to corrode. Another production method is to use trichlorobenzene obtained from 666 non-toxic body to nitrate and chloride, which can obtain a chloronitrobenzene content of more than 70%. of original powder.

1,2,4-Trichlorobenzene is nitrated to obtain trichloronitrobenzene. Then use chlorosulfonic acid as the solvent and iodine as the catalyst, pass chlorine at 80-85°C, and obtain pentachloronitrobenzene after chlorination.

Purpose

1. Excellent soil fungicide, used as seed dressing agent and soil treatment agent, used to prevent and control cotton blight and damping-off, wheat and sorghum smut, potato scab, cabbage clubroot, and lettuce Gray mold, etc. Spraying can prevent and control rice sheath blight.

2.Protective fungicide, low toxicity, no systemic effect. It is used for seed disinfection and soil treatment. Its bactericidal mechanism is to affect the mitosis of hyphal cells. To control wheat smut and loose smut, use 50g of 40% powder to dress 100kg of seeds; to control cotton seedling diseases, use 40% powder to dress 100g of seeds; to control rapeseed For Sclerotinia sclerotiorum, use 65.6g of 40% powder mixed with 1.5-3kg of fine soil per 100 square meters, sprinkle it near the roots at the early stage of the disease; to prevent potato scab, use 65.6g of 40% powder per 100 square meters. Use 375-675g of 50% wettable powder for rice and apply it in strips in the sowing ditch.

2-Chloro-p-xylene

Structural formula

Business number	029N
Molecular formula	C8H9Cl
Molecular weight	140.61
label	2-Chlorine counterstubble, 2-Chloro-p-xylene, 2-Chloro-1,4-dimethylbenzene, 2,5-Dimethylchlorobenzene, 2-Chloro-1,4-dimethylbenzene, (CH3)2C6H3Cl

Numbering system

CAS number:95-72-7

MDL number:MFCD00000564

EINECS number:202-444-2

RTECS number:None

BRN number:2040349

PubChem number:24856134

Physical property data

None yet

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 40.79

2. Molar volume (cm³/mol): 133.9

3. Isotonic specific volume (90.2K ): 318.4

4. Surface tension (dyne/cm): 31.9

5. Polarizability (10-24cm3): 16.17

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 molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Trichlorfon

Structural formula

Business number	015M
Molecular formula	C4H8Cl3O4P
Molecular weight	257.44
label	Dimethyl-(1-hydroxy-2,2,2-trichloroethyl)phosphonate, O,O-dimethyl-(2,2,2-trichloro-1-hydroxyethyl)phosphate, metrefosate, Metrifonate, Chloroftalm, Chlorophos, Chlorophthalm, Chloroxyphos, Combot, Dipterex, DEP, Dimethyl-(1-hydroxy-2,2,2-trichloroethyl)phosphonate, Organophosphorus pesticides

Numbering system

CAS number:52-68-6

MDL number:MFCD00055272

EINECS number:200-149-3

RTECS number:TA0700000

BRN number:1709434

PubChem number:24899252

Physical property data

1. Characteristics: The pure product is white crystal with an aldehyde odor. ^[1]

2. Melting point (℃): 83~84^[2]

3. Boiling point (℃) : 100 (13.3Pa) ^[3]

4. Relative density (water = 1): 1.73^[4]

5. Saturated vapor pressure (kPa): 13.33 (100℃)^[5]

6. Octanol/water partition coefficient: 0.51^[6]

7. Solubility: soluble in water and chloroform, insoluble in gasoline. ^[7]

Toxicological data

1. Acute toxicity^[8]

LD50: 400~900mg/kg (rat oral); 500mg/kg (rabbit Transdermal)

2. Irritation ^[9] Rabbit eye: 120 mg (6 days, intermittent), mild irritation.

3. Mutagenicity ^[10] Microbial mutagenicity: Salmonella typhimurium 3400nmol/dish. Mammalian somatic cell mutagenesis: mouse lymphocytes 80mg/L. Sister chromatid exchange: hamster lung 20mg/L. Unprogrammed DNA synthesis: human fibroblasts 100mg/L. Cytogenetic analysis: human leukocytes 40mg/L.

4. Teratogenicity ^[11] The lowest toxic dose (TDLo) of 1450 mg/kg was administered orally to rats 6 to 15 days after pregnancy, causing Developmental malformations of the central nervous system, craniofacial (including nose, tongue), and musculoskeletal systems. The lowest toxic dose (TDLo) of 3g/kg was administered orally to mice 7 to 16 days after pregnancy, causing developmental malformations of the genitourinary system.

5. Carcinogenicity ^[12] IARC Carcinogenicity Comment: G3, insufficient evidence of carcinogenicity to humans and animals.

6. Others^[13] The lowest oral toxic dose in rats (TDLo): 1450mg/kg (gestation 6~15d), causing central nervous system Abnormalities in nervous system development, craniofacial development, and musculoskeletal development.

Ecological data

1. Ecotoxicity^[14]

LC50: 1.4mg/L (96h) (rainbow trout); 0.94mg/L ( 96h) (Bluegill sunfish)

EC50: 0.00018mg/L (48h) (Water flea)

2. Biodegradability^[15]

Aerobic biodegradation (h): 24~1080

Anaerobic biodegradation (h): 96~4320

3. Non-biodegradability^[16]

Photolysis maximum light absorption (nm): <200

In air Photooxidation half-life (h): 1~101

First-level hydrolysis half-life (h): 68

Molecular structure data

1. Molar refractive index: 46.95

2. Molar volume (cm³/mol): 163.5

3. Isotonic specific volume (90.2K ): 427.2

4. Surface tension (dyne/cm): 46.6

5. Polarizability (10-24cm³): 18.61 p>

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: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 55.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 183

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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. Easy to hydrolyze and dehydrochloride, heat, decompose quickly when >pH 6, and photolyze slowly. It is quickly converted into dichlorvos by alkali. When hydrolyzed at 22°C, the half-life shortens as the pH value increases.

2. Stability^[17] Stable

3. Incompatible substances^[18] Strong oxidizing agent, strong alkali

4. Conditions to avoid contact^[19] Heating

5. Polymerization hazard^[20] No polymerization

6. Decomposition products^[21] Hydrogen chloride, phosphorus oxide

Storage method

Storage Precautions^[22] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants and alkalis, 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. Methanol and trichloroacetaldehyde are mixed to form hemiacetal. Then, at low temperature, phosphorus trichloride reacts with methanol to obtain dimethyl phosphite. At a higher temperature, trichloroacetaldehyde reacts with dimethyl phosphite. Dimethyl phosphate undergoes a condensation reaction to form trichlorfon.

2. First, methanol and trichloroacetaldehyde are mixed to form hemiacetal (and containing a small amount of acetal). Then at a lower temperature, phosphorus trichloride reacts with methanol to generate dimethyl phosphite (free methanol or hemiacetal and methanol in acetal can easily react with phosphorus trichloride), and HCl and CH3Cl are eliminated in time. Finally, at higher temperatures, a condensation reaction occurs between trichloroacetaldehyde and dimethyl phosphite to form trichlorfon. In continuous operation, the methanol and trichloroacetaldehyde are controlled to be slightly larger than the theoretical amount. The mass ratio is phosphorus trichloride: methanol: trichloroacetaldehyde = 1: (0.73~0.78): (1.12~1.18); the esterification temperature is 40 ~50℃, residence time 10min; the liquid phase temperature of the deacidification liquid is 80℃, the condensation temperature is 90~95℃, the residence time is 40~50min; the temperature of the deacidification liquid is first 95~105℃, and then <120℃. Trichlorfon production can also be carried out by one-step synthesis and in stages. That is, feeding once, dimethyl phosphite is generated at low temperature, and trichlorfon is directly generated at high temperature without separation. In the esterification stage, trichloroacetaldehyde and methanol are mixed, the temperature does not exceed 50°C, cooled to below 5°C, phosphorus trichloride is added, and hydrogen chloride and methyl chloride are discharged for recycling. In the condensation stage, after the esterification liquid further removes hydrogen chloride through the spinner, it enters the reaction tank at a temperature of 80 to 120°C to generate trichlorfon.

Purpose

1. Used as pesticide. It is suitable for the prevention and control of chewing mouthpart pests on rice, wheat, vegetables, tea trees, fruit trees, mulberry trees, cotton and other crops, as well as livestock parasites and sanitary pests.

2. An organophosphorus pesticide. It is a highly efficient, low-toxic, low-residue, broad-spectrum insecticide. It is mainly gastrotoxic, has both contact and penetrating activity. It has a wide range of applications in agriculture and is used to control various pests such as cabbage caterpillars, cotton leaf springtails, wild mulberry silkworms, mulberry vines, weevils, fruit leaf wasps, fruit flies and other pests. Refined trichlorfon can be used to control internal and external parasites in pigs, cattle, horses, and mules, and is effective against household and environmental health pests. It can be used to treat schistosomiasis and is a good multi-effect anthelmintic in animal husbandry. Trichlorfon has contact and stomach poisoning effects and penetrating activity. The raw powder can be processed into powders, wettable powders, soluble powders and emulsions and other dosage forms. It can also be directly prepared into aqueous solutions or made into poisonous baits for the prevention and treatment of chewing mouthparts and piercing mouthparts in agriculture, forestry and horticulture. Pests, underground pests, etc.

3. Used as pesticide. ^[23]

o-methylhydroquinone

Structural formula

Business number	029M
Molecular formula	C7H8O2
Molecular weight	124.14
label	2-methylhydroquinone, 2-Methylhydroquinone, Methylhydroquinone, 2,5-Dihydroxytoluene, Methylhydroquinone, Methylhydroquinone, 2,5-Dihydroxytoluene, Methyl-p-hydroquinone, Toluhydroquinone

Numbering system

CAS number:95-71-6

MDL number:MFCD00002345

EINECS number:202-443-7

RTECS number:MX6700000

BRN number:2041489

PubChem number:24854448

Physical property data

1. Properties: white crystalline powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 126~128

5. Boiling point (ºC, normal pressure): 283, 163ºC (1466pa)

6. Boiling point (ºC, kPa) : Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 172

9. Specific rotation (º): Undetermined Determined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: rat oral LDLo: 200mg/kg; rat intraperitoneal LDLo: 200mg/kg; mouse oral LD50: >400mg/kg; guinea pig skin contact LD50: >1mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.84

2. Molar volume (cm³/mol): 102.5

3. Isotonic specific volume (90.2K ): 274.9

4. Surface tension (dyne/cm): 51.6

5. Polarizability (10-24cm3): 13.81

Compute chemical data

1. Hydrophobic parameter calculation reference value (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: 13

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 92.9

10. Number of isotope atoms: 0

11. Determine the atomic configuration Number of centers: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Exist in smoke.

3. Toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. 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

None yet

Purpose

Mainly used in pigments, dyes, and pharmaceutical intermediates.

diphenylindone

Structural formula

Business number	01T2
Molecular formula	C23H16O3
Molecular weight	340.37
label	2-(2,2-Diphenylacetyl)-1,3-indandione, Diphacin sodium, Dibenzofen, enemy rats, wild squirrel net, Didandin, Dipaxin, Diphenacin, Rodenticide

Numbering system

CAS number:82-66-6

MDL number:None

EINECS number:201-434-5

RTECS number:NK5600000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: light yellow powder, the pure product is odorless and tasteless, the original drug has a slight smell

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 145~147

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 Determine

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

19. Solubility: soluble in alcohol and acetone, soluble in hot water, insoluble in benzene and toluene.

Toxicological data

Acute toxicity:

Rat caliber LD50: 1500 ug/kg; rat inhalation LC50: 2 gm/m3/4H

Rat skin LD50: 200mg/kg; Rat LD50: 11mg/kg;

Mouse LD50: 28300 ug/kg; Mouse LD50: 300mg/kg

Dog LD50: 3mg/kg;

Cat caliber LD50: 15mg/kg;

Rabbit caliber LD50: 35mg/kg;｀

Pig caliber LD50: 1５mg/kg;｀

Duck caliber LD50: 3158mg/kg;

Breeding animal LD50: 910ug/kg;

Ecological MathematicsAccording to

None yet

Molecular structure data

1. Molar refractive index: 96.78

2. Molar volume (cm³/mol): 267.3

3. Isotonic specific volume (90.2K ): 731.7

4. Surface tension (dyne/cm): 56.1

5. Polarizability (10^-24cm³): 38.56

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 51.2

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 512

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

The sodium salt (often called diphacin sodium salt) has a solubility of 5% in water at 100°C. It changes from yellow to red when heated to 207-208°C and decomposes at 325°C.

Storage method

Stored sealed and protected from light.

During storage and transportation, it must be protected from moisture and sunlight, kept ventilated, and must not be mixed with food, seeds, or feed.

Synthesis method

1. Preparation of phenylacetone. Industrially, phenylacetamide is used as raw material and reacted at 110-130°C for 2 hours in the presence of concentrated sulfuric acid to obtain phenylacetic acid. Phenylacetic acid and acetic anhydride react under the catalysis of anhydrous sodium acetate at 140-150°C for 18 hours. The acetic acid generated continues to steam out. After the reaction, add an appropriate amount of cold water and separate the water layer. The crude phenyl acetone is dissolved in 100% sodium hydroxide with 20% sodium hydroxide. Stir at ~110°C for 2 hours, and control the pH value to 12.
2. Preparation of diphenyl acetone. Add bromine dropwise into the phenyl acetone mixture, and control the temperature to less than 30°C to prevent incomplete bromination caused by excessive volatilization of bromine. After the reaction is completed, remove the residual Hydrogen bromide. Then, the generated bromide is added dropwise to the pure benzene liquid under negative pressure, and anhydrous aluminum trichloride is used as the catalyst. The reaction is carried out at room temperature for 3 to 4 hours, and then post-processed to obtain diphenylacetone.
3. Synthesis of diphacin and diphacin sodium salt. Put the solvent toluene and the catalyst sodium methoxide into the reaction pot, raise the temperature to 110°C, add dimethyl phthalate and toluene mixture after azeotropy, and add diphenyl diphenyl dropwise Add a toluene mixture of acetone and react at 100-120°C for 1.5-2 hours.
In acidic or neutral media, the product obtained is diphacin, and in alkaline medium, diphacin sodium salt is obtained. Sodium methoxide is a strong base, and its amount determines the ratio of the two products (diphacin and diphacin sodium salt).

4.Phenyl acetone is generated from the acylation reaction of phenylacetic acid and acetic anhydride, and phenyl acetone is generated through bromination and phenylation reactions. Diphenyl acetone. Then, the solvent toluene and the catalyst sodium methoxide are put into the reactor, and after azeotropy, a mixture of dimethyl phthalate and toluene is added, and a toluene mixture of partial diphenylacetone is added dropwise. In acidic or neutral media, the product is dimethonium, and in alkaline medium, dimethin sodium salt is obtained.

Purpose

1. Chronic rodenticide. It is the first generation anticoagulant that is widely used. It has broad target spectrum, good palatability, slow action and obvious effect. When a lethal dose is taken, it destroys the hyperthrombin in the blood of rats, prolongs the coagulation time, and causes massive internal bleeding and hypoxia in the rat’s internal organs. Therefore, most rats will run out of the hole before death and become listless and sluggish until they die. Used to kill domestic rats in residences, grain depots, vehicle and ship docks and other places. It can also be used to kill wild rats in dry fields, rice fields, forest areas and grasslands. Use 0.25‰~0.5‰ poisoning for multiple times in a row. You can also use 1‰ poison bait once. Most poisonous baits are prepared with rice or noodles, but you can also use sweet potato shreds, carrot shreds and other baits. For other foods that rats like to eat, add 2% to 5% cooking oil for better results. For example, the preparation of 0.5‰ rice bait: Dissolve 0.5g of diphacin sodium salt in an appropriate amount of hot water (above 80°C), soak it in 1000g of rice to evenly absorb the agent, and dry it to make rice bait. Or dissolve 0.5g of diphacin sodium salt in an appropriate amount of hot water, mix it with 1000g of flour and bake it into dough cakes to make dough bait.

2.It is an anticoagulant rodenticide. It has broad target spectrum, good palatability, slow action and obvious effect. When a lethal dose is taken, it destroys the hyperthrombin in the blood of rats, prolongs the coagulation time, and causes massive internal bleeding and hypoxia in rats until death. Used to kill domestic rats in residences, grain depots, vehicle and ship docks and other places. It can also be used for rodent control in dry fields, rice fields, forest areas and grasslands. Most poisonous baits are prepared with rice or noodles, but sweet potato shreds, carrot shreds and other baits can also be used.

D-(-)-Penicillamine

Structural formula

Business number	015L
Molecular formula	C5H11NO2S
Molecular weight	149.21
label	D-Penicillamine, β-mercaptovaline, Penicillamine, dimethylcysteine, penicamine, 3,3-Dimethyl-D(-)-cysteine, D-Penicillamine, 3,3-Dimethyl-D-cysteine, 3-Mercapto-D-valine, D-(−)-2-Amino-3-mercapto-3-methylbutanoic acid

Numbering system

CAS number:52-67-5

MDL number:MFCD00064302

EINECS number:200-148-8

RTECS number:YV9425000

BRN number:1722375

PubChem number:24898564

Physical property data

1. Appearance: White crystalline powder,

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

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

4. Melting point (ºC): 202～206

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

6. Boiling point (ºC, 5.2kPa): 169℃ (756mmHg)

7. Refractive index: 1.5310

8. Flash point (ºC): 73

9. Specific optical rotation (º,): 63° (C=0.1, in pyridine)

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Easily soluble in water, slightly soluble in ethanol, insoluble in chloroform and ether.

Toxicological data

The median lethal dose (rat, oral) is >10000 mg/kg. The LD50 of intravenous injection in mice is 2289 mg, kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 38.13

2. Molar volume (cm³/mol): 123.8

3. Isotonic specific volume (90.2K ): 326.2

4. Surface tension (dyne/cm): 48.1

5. Polarizability (10-24cm3): 15.11

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 64.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 124

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Hydrochloride is easily hygroscopic, with a melting point of 177.5°C (decomposition). Allergy testing is required before use.

Storage method

Should be sealed and stored dry at 4°C.

Synthesis method

Produced by degradation or synthesis of penicillin. It is derived from the hydrolysis of penicillin G potassium salt.

Purpose

It is a detoxifying agent for heavy metals such as copper, mercury and copper. It is also used to treat autoimmune diseases such as hepatolenticular degeneration (Wilson’s disease) and rheumatoid arthritis caused by copper deposition in tissues. It is contraindicated in patients with penicillin allergy, hematopoietic dysfunction, and renal insufficiency.

4-Chloro-2-methylaniline

Structural formula

Business number	029L
Molecular formula	C7H8ClN
Molecular weight	141.60
label	4-Chloro-o-toluidine, 2-amino-5-chlorotoluene, 2-Methyl-4-chloroaniline, 3-Chloro-6-aminotoluene, 4-Chloro-o-toluidine, 2-Amino-5-chlorotoluene, ClC6H3(CH3)NH2

Numbering system

CAS number:95-69-2

MDL number:MFCD00007842

EINECS number:202-441-6

RTECS number:XU5000000

BRN number:878505

PubChem number:24881294

Physical property data

1. Properties: flake crystal to brown liquid.

2. Density (g/mL, 20℃): 1.190

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

4. Melting point (ºC): 29~30

5. Boiling point (ºC, normal pressure): 241

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.583

8. Flash point (ºC): 99

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

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

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: rat oral LD50: 1058mg/kg; cat subcutaneous LDLo: 310mg/kg; wild bird oral LD50: 75mg/kg;

2. Mutagenicity

Mutation of microbial Salmonella typhimurium: 400μg/plate;

Mutation of microbial Salmonella typhimurium: 200μmol/plate;

Mutation of microbial Salmonella typhimurium: 250mg/ disc;

E. coli DNA repair: 2mg/disc;

Human HeLa cell mutation: 1mmol/L

Rat liver DNA synthesis: 100μmol/ L;

Oral DNA inhibition in mice: 200mg/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

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. Complexity: 94.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, 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 and acid chlorides, 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

Originated from chlorination of o-toluidine. A variety of chlorination methods are available. o-Toluidine hydrochloride uses chlorobenzene as the solvent and reacts with chlorine at 50-60°C to obtain 4-chloro-o-toluidine. It can also be obtained by acylation first, then chlorination and hydrolysis. Mix and stir o-toluidine and chlorobenzene, add acetic anhydride dropwise, stir and react at 70-80°C for 1.5 hours, cool, and pass chlorine at about 50°C. At this time, a large amount of white solid will suddenly be generated. Stop passing chlorine, add concentrated hydrochloric acid and water, stir and reflux for 2 hours at 95°C. Cool to room temperature and neutralize with alkali solution. The yield is over 70%. Another method is to react o-toluidine hydrochloride with a gas mixture of hydrogen chloride and oxygen (or chlorine and oxygen) in an acidic medium.

Purpose

Used as dye intermediates.