PU Technology – Page 60

5-Chloro-2-methylaniline

Structural formula

Business number	029V
Molecular formula	C7H8ClN
Molecular weight	141.60
label	2-amino-4-chlorotoluene, 4-Chloro-2-aminotoluene, 5-Chloro-2-methylaniline, 5-Chloro-o-toluidine, 2-Amino-4-chlorotoluene, 5-Chloro-o-toluidine, ClC6H3(CH3)NH2

Numbering system

CAS number:95-79-4

MDL number:MFCD00007779

EINECS number:202-452-6

RTECS number:XU5075000

BRN number:878504

PubChem number:24892755

Physical property data

1. Properties: Brown flaky crystals with pungent odor.

2. Density (g/mL, 20℃): 0.973

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

4. Melting point (ºC): 26

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

6. Boiling point (ºC, 96.2kPa): 237

7. Refractive index: 1.584

8. Flash point (ºC): 160

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 237ºC) : 96.2

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure ( KPa): Undetermined

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

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

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

19. Solubility: Soluble in hot ethanol.

Toxicological data

1. Acute toxicity: rat oral LD50: 464mg/kg; dog oral LDLo: >100mg/kg; mammal oral LDLo: >200mg/kg;

2. Chronic toxicity /Carcinogenicity

Oral TDLo in rats: 164mg/kg/78W-C; Oral TDLo in mice: 131mg/kg/78W-C; Oral TDLo in mice: 262mg/kg/78W- C;

3. Mutagenicity

Oral gene mutation in mice: 50mg/kg;

Oral DNA inhibition in mice: 200mg/ kg;

Ecological data

This substance is slightly hazardous to water.

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 stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds Number of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

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

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. 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

It is produced by chlorination and reduction of o-nitrotoluene.

Purpose

Used in organic synthesis.

Atropine

Structural formula

Business number	015Q
Molecular formula	C18H26N2O6
Molecular weight	366.41
label	Methyl atropine nitrate, AMN, Methylatropine nitrate

Numbering system

CAS number:52-88-0

MDL number:MFCD00050294

EINECS number:200-156-1

RTECS number:CK2800000

BRN number:None

PubChem ID:None

Physical property data

None yet

Toxicological data

1, acute toxicity: human intramuscular TDLo: 2ug/kg; rat oral LD50: 28mg/kg; rat oral Oral LD50: 1902 mg/kg; Mouse oral LD50: 1320mg/kg;
Mouse abdominal cavity LD50: 9mg/kg; Mouse vein LD50: 9300ug/kg; Guinea pig subcutaneous LD50: 95mg/ kg; pigeon subcutaneous LDLo: 40 mg/kg; frog subcutaneous LDLo ：50 mg/kg
2, Reproductive toxicity: Male rats subcutaneously TDLo : 5mg/kg, 1 day mating; female mice TDLo: 20g/kg, 1Mating days before

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: 6

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 109

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 406

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 3

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

2,5-Dimethylaniline

Structural formula

Business number	029U
Molecular formula	C8H11N
Molecular weight	121.18
label	1-amino-2,5-xylene, p-dimethylaniline, 2,5-Dimethylaniline, 1-Amino-2,5-dimethylbenzene, 2,5-Dimethylbenzenamine

Numbering system

CAS number:95-78-3

MDL number:MFCD00007743

EINECS number:202-451-0

RTECS number:ZE9100000

BRN number:2205178

PubChem number:24846569

Physical property data

1. Properties: Colorless or light yellow oily liquid, which forms crystals at low temperatures. ^[1]

2. Melting point (℃): 15.5^[2]

3. Boiling point (℃): 214 ~217^[3]

4. Relative density (water = 1): 0.98^[4]

5. Relative Vapor density (air=1): 4.18^[5]

6. Saturated vapor pressure (kPa): 1.33 (97℃)^[6]

7. Octanol/water partition coefficient: 1.83~2.21^[7]

8. Flash point (℃): 93.89^{[8 ]}

9. Explosion upper limit (%): No information yet

10. Explosion lower limit (%): 1.5^[9]

11. Solubility: insoluble in water, slightly soluble in alcohol, soluble in ether and chloroform. ^[10]

Toxicological data

1. Acute toxicity: rat oral LD50: 1297mg/kg; mouse oral LD50: 841mg/kg;

2. Other multiple dose toxicity: rat oral TDLo: 13300mg/ kg/4W-I;

3. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 10μmol/plate;

DNA synthesis in rat liver: 10μmol /L;

Oral DNA inhibition in mice: 200 mg/kg;

4. Acute toxicity ^[11] LD50: 1120mg/kg (rat oral)

5. Irritation No information available

Ecological data

1. Ecotoxicity^[12] IC50: 5mg/L (72h) (algae)

2. Biodegradability No data yet

3. Non-biodegradability^[13] In the air, when the hydroxyl radical concentration is 5.00×105 pieces/cm³, the degradation half-life is 2h (theoretical).

4. Other harmful effects ^[14] 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: 90.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. The color gradually becomes darker in light and air. Can evaporate with steam.

2. Stability^[15] Stable

3. Incompatible substances^[16] Acids, acid chlorides, acid anhydrides, strong oxidants, chloroform, halogens

4. Conditions to avoid contact ^[17] Heating

5. Polymerization hazard^[18] No polymerization

Storage method

Storage Precautions^[19] 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, halogens, 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

It is produced by nitration and reduction of p-xylene.

Purpose

1. Used in pharmaceutical and dye industries. ^[20]

4-pyridoxic acid

Structural formula

Business number	01T6
Molecular formula	C8H9NO4
Molecular weight	183.16
label	2-Methyl-3-hydroxy-4-carboxy-3-hydroxymethylpyridine, 3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid, 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine, 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid

Numbering system

CAS number:82-82-6

MDL number:MFCD00006334

EINECS number:201-440-8

RTECS number:NS1800000

BRN number:None

PubChem number:24899046

Physical property data

1. Character: wedge-shaped crystal

2. Density (g/mL,25/4℃)：1.72

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

4. Melting point (ºC): 247 ～248

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. �� and vapor pressure (kPa,60ºC): Unsure

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility: soluble in alkaline aqueous solution, slightly soluble in water, ethanol, pyridine, insoluble in ether and acidic aqueous solution

Toxicological data

Acute toxicity:

Rat caliber LD50: 7500 mg/kg; rat subcutaneous LD50 : 5400 mg/kg; rat intravenous LD50: 2050 mg/kg

Mouse caliber LD50: 2900 mg/kg; Mouse subcutaneous LD50 : 2500 mg/kg; mouse intravenous LD50: 500 mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index:44.43

2. Molar volume (m³/mol）：123.7

3. isotonic specific volume (90.2K):369.7

4. Surface Tension (dyne/cm):79.8

5. Polarizability（10^-24cm³):17.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 90.6

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 197

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

has unique blue fluorescence,pH3～4 is the largest and reacts with bisulfite to fluoresce disappears, and reacts with hydrogen peroxide to return to the original fluorescence intensity.

Storage method

Should be sealed in0℃The following is stored dry. SPAN>

Synthesis method

None yet

Purpose

Organic synthesis. Biochemical research.

haloperidol

Structural formula

Business number	015P
Molecular formula	C21H23ClFNO2
Molecular weight	375.86
label	haloperidol, halopyridol, 1-(4-Fluorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-butanone, iohexol, haloperidol, 4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone, 4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone, 4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobut

Numbering system

CAS number:52-86-8

MDL number:MFCD00051423

EINECS number:200-155-6

RTECS number:EU1575000

BRN number:None

PubChem number:24277917

Physical property data

1. Characteristics: White or off-white crystalline powder. Odorless and tasteless.

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

3. Relative steam Density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC):148-149.4

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

6. Boiling point ( ºC, 13.33kpa):

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical activity Degree (º,）： Undetermined

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

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

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

13. Burning heat (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

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

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

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

19. Solubility ：Easily soluble in chloroform, methanol, acetone, benzene and dilute acid, solubility in water1.4mg/100ml.

Toxicological data

Moderately toxic, LD50 (rat, oral)165mg/kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 101.01

2. Molar volume (m³/mol）：303.2

3. Isotonic specific volume(90.2K)： 797.8

4. Surface Tension(dyne/cm)：47.9

5. Polarizability(10-24cm³)：40.04

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: 6

5. Number of tautomers: 2

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 451

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

Should be sealed and stored away from light.

Synthesis method

By4-p-chlorobenzene-4-hydroxy piper andγ–Chloro-p-fluorophenbutanone condensation And get. IntermediateγChlorofluorobenzene is composed of fluorobenzene,γ–Produced from butyrolactone and thionyl chloride.

Purpose

Antipsychotic drugs, formerly known as strong tranquilizers, are mainly used to control schizophrenia and other patients with hallucinations, delusions, Excitement, impulsiveness and other related diseases. Haloperidol is mainly used to combat mania and hallucinations in acute and chronic schizophrenia. It has a significant effect on controlling excitement and agitation, but it is ineffective in treating depression and apathy in schizophrenia.

3,4-Dichlorophenol

Structural formula

Business number	029T
Molecular formula	C6H4Cl2O
Molecular weight	163.00
label	3,4-dichlorophenol, 3,4-Dichlorophenol, 3,4-Dichloro-hydroxybenzene, Cl2C6H3OH

Numbering system

CAS number:95-77-2

MDL number:MFCD00002258

EINECS number:202-450-5

RTECS number:SK8800000

BRN number:1907693

PubChem number:24894075

Physical property data

1. Properties: needle-like crystals.

2. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -194.4

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

4. Melting point (ºC): 68

5. Boiling point (ºC, normal pressure): 145-146

6 . Boiling point (ºC, kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): 252-255

9 . Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg,ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility : Soluble in ethanol, ether and benzene.

Toxicological data

1. Acute toxicity: mouse oral LD50: 1685mg/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: 37.92

2. Molar volume (cm³/mol): 111.7

3. Isotonic specific volume (90.2K ): 294.0

4. Surface tension (dyne/cm): 47.8

5. Polarizability (10-24cm3): 15.03

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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 stereocentersNumber: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants, acid anhydrides, and acid chlorides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acid anhydrides and acid chlorides, 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

None yet

Purpose

Used as gas chromatography comparison sample and used in organic synthesis.

8-aniline-1-naphthalenesulfonic acid

Structural formula

Business number	01T5
Molecular formula	C16H13NO3S
Molecular weight	299.34
label	8-aniline-1-naphthalenesulfonic acid, N-phenyl-8-naphthylamine-1-sulfonic acid, N-phenyl-1-naphthylamine-8-sulfonic acid, N-phenyl periacid, Phenyl-1-naphthylamine-8-sulfonic acid, Phenyl periacid, N-Phenyl peri acid, ANS, ANSA, N-Phenyl-8-naphthylamine-1-sulfonic acid, C6H5NHC10H6SO3H

Numbering system

CAS number:82-76-8

MDL number:MFCD00003998

EINECS number:201-438-7

RTECS number:None

BRN number:1843887

PubChem number:24890494

Physical property data

1. Characteristics: gray-green needle-like or leaf-like crystals.

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

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

4. Melting point (ºC): 215~217 (decomposition)

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

6. Boiling point (ºC, 5.2 kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º ): Undetermined

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

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

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. 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: Soluble in ethanol, almost Insoluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 83.01

2. Molar volume (cm³/mol): 212.3

3. Isotonic specific volume (90.2K): 605.4

4. Surface tension (dyne/cm): 66.0

5. Polarizability (10^-24cm³): 32.91

Compute chemical data

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

2. Number of hydrogen bond donors: 2

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 74.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 439

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

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

Synthesis method

It is derived from the condensation of aniline and peri-acid in the presence of sulfuric acid. The condensation reaction product can be distilled under reduced pressure to obtain refined N-phenyl peri-acid. React it with soda ash, steam distill it, and decolorize it with activated carbon to obtain N-phenyl peri-acid.

Purpose

Fluorescent detector for protein research. Azo dye intermediates. Used in the production of acid dyes navy blue R, weak acid black BR, weak acid dark blue 5R, GR, and sulfide brilliant green 7B, etc.

3,4-Dichloroaniline

Structural formula

Business number	029S
Molecular formula	C6H5Cl2N
Molecular weight	162
label	Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-76-1

MDL number:MFCD00007768

EINECS number:202-448-4

RTECS number:BX2625000

BRN number:636837

PubChem number:24867396

Physical property data

1. Characteristics: Brown needle-like crystals. ^[1]

2. Melting point (℃): 70~72.5^[2]

3. Boiling point (℃) :272^[3]

4. Relative density (water = 1): 1.33^[4]

5. Relative Vapor density (air=1): 5.59^[5]

6. Saturated vapor pressure (kPa): 0.13 (80.5℃)^[6]

7. Critical pressure (MPa): 4.1^[7]

8. Octanol/water partition coefficient: 2.69^[8]

9. Flash point (℃): 166 (OC) ^[9]

10. Ignition temperature (℃): 265^[10]

11. Explosion upper limit (%): 7.2 (179°C) ^[11]

12. Explosion lower limit (%): 2.8 (153℃) ^[12]

13. Solubility: Slightly soluble in water, soluble in most organic solvents. ^[13]

Toxicological data

1. Acute toxicity^[14] LD50: 545mg/kg (rat oral)

2. Irritation^[15]

Rabbit transdermal: 2mg (24h), severe stimulation.

Rabbit eye: 250μg (24h), severe irritation.

3. Mutagenicity ^[16] Microbial mutagenicity: Aspergillus nidulans 200mg/L. Sister chromatid exchange: human lymphocytes 125 μmol/L.

Ecological data

1. Ecotoxicity^[17]

LC50: 7.26~8.95mg/L (96h) (fathead minnow, 36d); <0.1mg/L (96h) (Daphnia)

2. Biodegradability No data available

3. Non-biodegradability ^[18] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵ units/cm³, the degradation half-life is 17h (theory).

4. Bioaccumulation ^[19] BCF: 30.2 (zebrafish, contact time 10h)

Molecular structure data

1. Molar refractive index: 40.27

2. Molar volume (cm³/mol): 115.6

3. Isotonic specific volume (90.2K ): 304.8

4. Surface tension (dyne/cm): 48.3

5. Polarizability (10-24cm3): 15.96

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: 97.1

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13.�The number of stereocenters of certain chemical bonds: 0

14. The number of stereocenters of uncertain chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

1. This product is toxic. Can cause lesions in the respiratory system, nervous system and hematopoietic system. Mice were given LD501000mg/kg by gavage, and rats were given LD50700mg/kg by gavage. The olfactory threshold of rats is 0.047mg/m3; the lowest light perception of the eyes is 0.025mg/kg. The equipment should be sealed to prevent running, leaking, dripping and leaking. Protective equipment should be worn during operation to avoid direct contact with the human body. The maximum allowable concentration in the air in the operating place is 0.05mg/m3.

2. Stability^[20] Stable

3. Incompatible substances^[21]Acids, acid chlorides, acid anhydrides, strong oxidants

4. Conditions to avoid contact^[22] Heating

5. Polymerization hazard^[23] No polymerization

6. Decomposition products^[24] Hydrogen chloride

Storage method

Storage Precautions^[25] 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. Using anhydrous ferric chloride as a catalyst, pass chlorine gas into the molten p-nitrochlorobenzene at 105°C to obtain 3,4-dichloronitrobenzene. Then, it undergoes reduction reaction with iron powder, formic acid and water under reflux to obtain 3,4-dichloroaniline. 3,4-Dichloronitrobenzene can also be obtained by nitration of o-dichlorobenzene. Glacial acetic acid can be used instead of formic acid in the reduction reaction with iron powder. Another reduction method is catalytic hydrogenation.

2. The preparation method is to add p-chloronitrobenzene and anhydrous ferric chloride catalyst into the reaction kettle, and introduce chlorine gas at 100-110°C. When the freezing point of the chlorination reactant reaches 30 The reaction endpoint is when ~31°C. Move this material to the reduction kettle, then add sodium thiosulfate (to eliminate the influence of residual chlorine in the reactant) and formic acid, heat to 100°C (reflux state) and slowly add iron powder (complete addition in about 4 to 5 hours). Then continue to maintain the reflux reaction, and the end point of the reaction is when no nitrobenzene is observed. Add chlorobenzene with 5 to 6 times the yield of 3,4-dichloroaniline, stir for 0.5 to 1.0 hours, cool, filter and wash the filter residue with a small amount of chlorobenzene. The resulting filtrate is a chlorobenzene solution of 3,4-dichloroaniline. Heating and dechlorination of benzene gives 3,4-dichloroaniline.

3,4-dichloronitrate can also be used It is prepared by catalytic hydrogenation of benzene. Add 3,4-dichloronitrobenzene to the autoclave, add Raney nickel catalyst, industrial ethanol as the solvent, flush the high-pressure system with nitrogen 3 times, hydrogen 3 times, then fill with hydrogen to a pressure of 4 MPa, and at the same time The temperature is raised to 60-70°C for reaction until no hydrogen is absorbed, and then the finished product can be obtained by cooling and post-processing.
In addition, o-dichlorobenzene can also be used as raw material, which can be nitrated to obtain 3,4-dichloronitrobenzene, which can then be further reduced to obtain the finished product. Most foreign companies use this method to produce 3,4-dichloroaniline.

Purpose

1. Used to synthesize C.I. Disperse Red 153 (Disperse Red G-S) and C.I. Disperse Red 152, etc. It is also an intermediate for herbicides such as diuron and benzofen.

2. Used in dye intermediates, pesticide intermediates and biological component intermediates. ^[26]

3,4-Dichlorotoluene

Structural formula

Business number	029R
Molecular formula	C7H6Cl2
Molecular weight	161.03
label	1,2-Dichloro-4-toluene, 3,4-Dichlorotoluene (dichlorotoluene), 1,2-Dichloro-4-methyl-benzene, CH3C6H3Cl2, Halogenated hydrocarbon solvents, aromatic compounds

Numbering system

CAS number:95-75-0

MDL number:MFCD00000556

EINECS number:202-447-9

RTECS number:None

BRN number:1931687

PubChem number:24849924

Physical property data

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

2. Melting point (℃): -15.3^[2]

3. Boiling point (℃): 208.9^[3]

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

5. Octanol /Water partition coefficient: 3.95^[5]

6. Flash point (℃): 85.56^[6]

7 .Ignition temperature (℃): 450^[7]

8. Solubility: insoluble in water, miscible in ethanol, ether, acetone, benzene, tetrachloride carbon. ^[8]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity^[9] LC50: 5mg/L (7d) (fish)

2. Biodegradability No information available

3. Non-biodegradability No information available

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 molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 92.9

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. It can burn when exposed to open fire and decompose under high heat to produce toxic and corrosive smoke.

2. Stability^[10] Stable

3. Incompatible substances^[11] Strong oxidizing agent, strong alkali

4. Conditions to avoid contact^[12] Heating

5. Aggregation hazard^[13] No polymerization

6. Decomposition products^[14] Hydrogen chloride

Storage method

Storage Precautions^[15]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, 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

None yet

Purpose

1. Used as solvent and in organic synthesis. ^[16]

fenfos

Structural formula

Business number	015N
Molecular formula	C10H16NO5PS2
Molecular weight	325.34
label	amphosphonate, O-{4-[(Dimethylamino)sulfonyl]phenyl}-O,O-dimethylphosphorothioate, Famfur, Famphos, Famophos, Warbex, O-{4-[(Dimethylamino)sulfonyl]phenyl}-O,O-dimethyl phosphorothioate, Organophosphorus pesticides

Numbering system

CAS number:52-85-7

MDL number:MFCD00055307

EINECS number:200-154-0

RTECS number:TF7650000

BRN number:2224254

PubChem ID:None

Physical property data

1. Characteristics: Colorless crystal

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

3. Relative steam Density (g/mL,AIR=1): Undetermined

4. Melting point ( ºC):55

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

6. Boiling point ( ºC, 13.33kpa):

7. Refractive index ： Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical activity Degree (º,）： Undetermined

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

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

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

13. Burning heat (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

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

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

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

19. Solubility ：Solubility in water is100mg/L. Soluble in xylene, chloroform, acetone and other solvents.

Toxicological data

1, acute toxicity: rat oral LD50: 28mg/kg; Rat, skin contact LD50: 400mg/kg; Small Mouse oral LD50: 9500ug/kg; Mouse abdominal cavity LD50: 11600ug/kg;
Rabbit, skin contact LD50: 1460 mg/kg; wild bird oral LD50：180ug/kg
2, other multi-dose toxicity: rat oral TDLo: 13500ug/kg/90D- C

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 76.92

2. Molar volume (m ³/mol):240.2

3. isotonic ratio(90.2K)：641.9

4. Surface Tension(dyne/cm)：50.9

5. Polarizability(10-24cm³)：30.49

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: 7

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 106

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 418

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

Dimethoxyphosphorothioate chloride can be reacted with p-dimethylaminosulfonylphenol Preparation.

Purpose

Used to prevent and control internal and external parasites in livestock, such as body lice, fly larvae, and subcutaneous fly larvae.�etc. Preparations include powder and pouring agent.