3,4-Dimethoxyphenylacetonitrile

3,4-dimethoxyphenylacetonitrile structural formula

Structural formula

Business number 025Y
Molecular formula C10H11NO2
Molecular weight 177.20
label

(3,4-Dimethoxyphenyl)acetonitrile,

Veratrum nitrile,

3,4-Dimethoxybenzonitrile,

3,4-Dimethoxy-benzeneacetonitril,

3,4-Dimethoxybenzyl cyanide

Numbering system

CAS number:93-17-4

MDL number:MFCD00001911

EINECS number:202-225-1

RTECS number:AL9325000

BRN number:1956100

PubChem number:24847718

Physical property data

1. Character:Solid crystal


2. Density (g/mL,25/4):1.053


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


4. Melting point (ºC): 64-66


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


6. Boiling point (ºC,1.33kPa):171-178


7. Refractive index: Undetermined


8. Flashpoint (ºC): 250


9. Specific optical rotation (º): Undetermined


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


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


12. Saturation 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 water) partition coefficient: undetermined


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


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


19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.07


2. Molar Volume (m3/mol):163.6


3. Isotonic specific volume ( 90.2K):405.5


4. Surface Tension (dyne/cm):37.7


5. Polarizability10-24cm3):19.45

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 42.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 196

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed and dry.

Synthesis method

From o-dimethoxybenzene ([91-16-7]), via methyl chloride Derived from base and cyanide.

Purpose

Used as an intermediate in organic synthesis.

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1,3-diphenyl-1,1,3,3-tetramethyldisiloxane

1,3-diphenyl-1,1,3,3-tetramethyldisiloxane  Structural formula

Structural formula

Business number 017E
Molecular formula C16H22OSi2
Molecular weight 286.52
label

1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane

Numbering system

CAS number:56-33-7

MDL number:None

EINECS number:200-265-4

RTECS number:JM9236000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

1, reproductive toxicity: oral administration to male rats TDLo: 700mg/kg7days before mating;

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 89.23


2. Molar volume (m3/mol):293.3


3. isotonic specific volume (90.2K):678.1


4. Surface Tension (dyne/cm):28.5


5. Polarizability10-24cm3): 35.37

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 249

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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3,3′-diaminodipropylamine

3,3'-diaminodipropylamine structural formula

Structural formula

Business number 017A
Molecular formula C6H17N3
Molecular weight 131.22
label

3,3′-Iminodipropylamine,

N-(3-Aminopropyl)-1,3-propanediamine,

Dipropylenetriamine,

Norspermidine,

(NH2CH2CH2CH2)2NH

Numbering system

CAS number:56-18-8

MDL number:MFCD00008214

EINECS number:200-261-2

RTECS number:JL9450000

BRN number:1071254

PubChem number:24896102

Physical property data

1. Characteristics: Colorless liquid.


2. Density ( g/mL,25/4℃) :0.938


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


4. Melting point ( ºC): -14


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


6. Boiling point ( ºC, 6.67kPa): 151


7. Refractive index: 1.4810


8. Flash Point (ºC):118


9. Specific optical rotation (º): Undetermined


10. Autoignition point or ignition temperature (ºC): Not OK


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


12. Saturation 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/Water) partition coefficient pair Value: Undetermined


17. Explosion limit (%,V/V): Not OK


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


19. Solubility: soluble in water and polar organic solvents.

Toxicological data

1, skin or eyes Irritation: Rabbit, skin contact, open irritation test, 470mg, moderate reaction; Rabbit, eye contact, standard Draize test, 47mg, strong reaction
2, acute toxicity: rat oral LD50: 738mg /kg; Mouse oral administration LD50: 435mg/kg; Rabbit oral administration LD50: 210mg/kg; Rabbit, skin contact LD50: 110ul/kg
Rat subcutaneous LDLo: 200mg/kg; guinea pig oral LD50258mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 40.51


2.   Molar volume (m3 /mol):143.7


3. isotonic specific volume (90.2K):356.8


4. Surface Tension (dyne/cm):37.9


5. Polarizability10-24cm3):16.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 64.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 41.6

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

Storage method

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

Synthesis method

None

Purpose

Affinity chromatography analysis of meta-amines. Intermediates for the manufacture of soap, dyes, rubber, and chemicals. Emulsifier. Pesticides and medicines.

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3,4-Dimethoxybenzoic acid

3,4-dimethoxybenzoic acid structural formula

Structural formula

Business number 025Q
Molecular formula C9H10O4
Molecular weight 182.17
label

3,4-Dimethoxybenzoic acid,

veratrid acid,

3,4-dimethoxyformic acid,

3,4-Dimethoxybenzoic acid,

3,4-dimethoxybenzoic acid,

veratrumenoic acid,

3,4-Dimethylprotocatechuic acid

Numbering system

CAS number:93-07-2

MDL number:MFCD00002500

EINECS number:202-215-7

RTECS number:DG8598750

BRN number:518285

PubChem number:24893253

Physical property data

1. Character:Acicular or prismatic crystals. Odorless. Can sublimate (rhombus crystal)


2. Density (g/mL,25/4℃): Undetermined


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


4. Melting point (ºC): 180181 (anhydrous).


5. Boiling point (ºC,Normal pressure):272


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


7. Refractive index: undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical rotation (º): Undetermined


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


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


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


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


14. Critical temperature (ºC): Undetermined


15. Critical pressure (KPa): Undetermined


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


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


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


19. Solubility: Soluble in ether, benzene and carbon disulfide, slightly soluble in ethanol, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.53


2. Molar volume (m3/mol):149.9


3. isotonic specific volume (90.2K):382.7


4. Surface Tension (dyne/cm):42.4


5. Polarizability10-24cm3):18.44

Compute chemical data

1 , Reference value for hydrophobic parameter calculation (XlogP): 1.6


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:


6 Topological molecular polar surface area ( TPSA): 55.8


7 , Number of heavy atoms: 13


8 , Surface charge: 0


9 , Complexity: 181


10 , Isotope atomic number: 0


11 , Determine the number of atomic stereocenters: 0


12 , Uncertain number of atomic stereocenters: 0


13 , Determine the number of stereocenters of chemical bonds: 0


14 , Uncertain number of chemical bond stereocenters: 0


15 , Number of covalent bond units: 1


Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

For organic synthesis.

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3,4-dimethoxybenzyl alcohol

3,4-dimethoxybenzyl alcohol structural formula

Structural formula

Business number 025M
Molecular formula C9H12O3
Molecular weight 168.19
label

3,4-dimethoxybenzyl alcohol,

veratryl alcohol,

Ververatrol,

3,4-Dimethoxyphenylmethyl alcohol,

(3,4-Dimethoxyphenyl)methanol

Numbering system

CAS number:93-03-8

MDL number:MFCD00004638

EINECS number:202-212-0

RTECS number:None

BRN number:639388

PubChem number:24893258

Physical property data

1. Properties: viscous oily liquid.

2. Density (g/mL, 25/4℃): 1.157

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 297

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

7. Refractive index: 1.5520

8. Flash point (ºC): >112

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

19. Solubility: Soluble in organic solvents such as ethanol and ether.

Toxicological data

None

Ecological data

Water hazard level 1 (self-assessment via list) is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways, or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 46.06

2. Molar volume (cm3/mol): 151.2

3. Isotonic specific volume (90.2K ): 374.1

4. Surface tension (dyne/cm): 37.4

5. Polarizability (10-24cm3): 18.26

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Mutual Number of isomers:

6. Topological molecular polar surface area (TPSA): 38.7

7. Number of heavy atoms: 12

8. Surface charge : 0

9. Complexity: 127

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed.

Synthesis method

None

Purpose

Used in organic synthesis as a protective group for guanosine residues in oligonucleotide synthesis.

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3,3′,5-triiodo-L-thyronine sodium salt

3,3',5-triiodo-L-thyronine sodium salt structural formula

Structural formula

Business number 016Q
Molecular formula C15H12I3NO4Na
Molecular weight 672.96
label

Triiodothyronine sodium salt,

Liothyronine,

T3, O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine sodium salt

Numbering system

CAS number:55-06-1

MDL number:MFCD00002594

EINECS number:200-223-5

RTECS number:None

BRN number:8179867

PubChem number:24889594

Physical property data

1. Character:Crystal.


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


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


4. Melting point (ºC): Undetermined


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


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


7. Refractive Index: Undetermined


8. Flashpoint (ºC): 205


9. Specific optical rotation (º): Undetermined


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


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


12. Saturation 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 partition coefficient (water): undetermined


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


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


19. Solubility: Undetermined.

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

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


2. Number of hydrogen bond donors: 2


3. Number of hydrogen bond acceptors: 5


4. Number of rotatable chemical bonds: 5


5. Number of tautomers: 3


6. Topological molecular polar surface area (TPSA):95.6


7. Number of heavy atoms: 24


8. Surface charge: 0


9. Complexity: 408


10. Number of isotope atoms: 0


11. Determine the number of atomic stereocenters: 1


12. The number of uncertain atomic stereocenters: 0


13. Determine the number of stereocenters of chemical bonds: 0


14. Uncertain number of chemical bond stereocenters: 0


15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed in0Save in a dry place and away from light.

Synthesis method

None

Purpose

Biochemical research. Tissue culture media.

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3,4-diaminopyridine

3,4-diaminopyridine structural formula

Structural formula

Business number 016P
Molecular formula C5H7N3
Molecular weight 109.13
label

None

Numbering system

CAS number:54-96-6

MDL number:MFCD00006401

EINECS number:200-220-9

RTECS number:US7600000

BRN number:110232

PubChem number:24894084

Physical property data

1. Character:Colorless needle-like crystals. Sensitive to air.


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


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


4. Melting point (ºC): 218~219 -font-kerning: 0pt”>


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


6. Boiling point (ºC, 1.60kPa): Undetermined.


7 . Refractive index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical rotation (º): Undetermined


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


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


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


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


14. Critical temperature (ºC): Undetermined


15. Critical pressure (KPa): Undetermined


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


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


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


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

Toxicological data

1, acute toxicity: mouse abdominal cavity LD50: 20mg/kg; mouse subcutaneous LD50: 35mg/kg; mouse intravenousLD50: 13mg/kg; wild birds LD50: 75mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 32.81


2. Molar volume (m3/mol):87.2


3. isotonic specific volume (90.2K):253.0


4. Surface Tension (dyne/cm):70.9


5. Polarizability10-24cm3):13.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 6

6. Topological molecule polar surface area 64.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.1

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 stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored with argon gas.

Synthesis method

None

Purpose

Organic synthesis.

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3,4-Dichlorophenol

3,4-dichlorophenol structural formula

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.

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3,4-Dichloroaniline

3,4-Dichloroaniline Structural Formula

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]

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3,4-Dichlorotoluene

3,4-dichlorotoluene structural formula

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]

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