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3,4-Dichlorobenzoic acid

admin — Mon, 06 May 2024 07:11:18 +0000

Structural formula

Physical competition number	014V
Molecular formula	C7H4Cl2O2
Molecular weight	190
label	3-4-Dichlorobenzoic acid, herbicide

Numbering system

CAS number:51-44-5

MDL number:MFCD00002492

EINECS number:200-099-2

RTECS number:DG7175000

BRN number:2044777

PubChem number:24862562

Physical property data

1. Properties: White crystal.

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

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

4. Melting point (oC): 208.5

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

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

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined

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: Undetermined

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 400mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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

?Quality and stability

None

Storage method

Seal and store in a cool place away from light.

Synthesis method

None

Purpose

Used as an intermediate in organic synthesis

2,4-Dichlorobenzoic acid

admin — Thu, 25 Apr 2024 08:42:33 +0000

Structural formula

Business number	0148
Molecular formula	C7H4Cl2O2
Molecular weight	191
label	2,4-Dichlorobenzoic acid, Pesticide intermediates; aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:50-84-0

MDL number:MFCD00002414

EINECS number:200-067-8

RTECS number:DG6650000

BRN number:1868192

PubChem number:24848423

Physical property data

1. Properties: White to light yellow needle-like crystals or powder. Can be sublimated.

2. Density (g/mL, 15℃): Undetermined

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

4. Melting point (oC): 160

5. Boiling point: no boiling point

6. Refractive index: Undetermined

7. Flash point (oC ): Undetermined

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

9. Specific rotation (o): Undetermined

10. Vapor pressure (kPa, 25oC): Not determined

11. Saturation vapor pressure (kPa, 60oC): Not determined

12. Heat of combustion (KJ/mol): Not determined Determined

13. Critical temperature (oC): Undetermined

14. Critical pressure (KPa): Undetermined

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

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

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

18. Solubility: Soluble in ethanol, ether, benzene, chloroform and acetone, insoluble in water and heptane.

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg; mouse oral LD50: 830mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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. Uncertain chemical bondsNumber of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

This product is toxic and is more toxic than benzoic acid. Mice were injected subcutaneously with LD501200mg/kg. See benzoic acid.
　

Storage method

This product should be sealed and stored in a cool place.

This product is generally used as an intermediate and is not sold as a commodity. It should be stored in a cool, ventilated and dry place.

Synthesis method

Purpose

Intermediates used in the production of dyes, pesticides (fungicides), pharmaceuticals and other products. The pesticide industry is used in the production of the fungicides zebra and the herbicides benzofen and pyrazote. In the pharmaceutical industry, it is used to manufacture the antimalarial drug adipine hydrochloride, the non-mercury diuretic furosemide (abdominal acid), etc.