3-Dimethylaminobenzoic acid 3-Dimethylaminobenzoic acid

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:99-64-9

MDL number:MFCD00002497

EINECS number:202-775-2

RTECS number:None

BRN number:2208586

PubChem number:24893298

Physical property data

1. Properties: yellow powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 148-150

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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

11. Vapor pressure (mmHg, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC): 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

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 47.49

2. Molar volume (cm³/mol): 139.9

3. Isotonic specific volume (90.2K ): 371.4

4. Surface tension (dyne/cm): 49.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.82

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: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Heavy Number of atoms: 12

8. Surface charge: 0

9. Complexity: 168

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

Low toxicity. Rat oral LD506000mg/kg.
　

Storage method

1. Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills. 2.100kg packed in plastic bag lined and iron drum outside. Store in a cool, dry and ventilated warehouse. Protect from heat, moisture and sunlight. When transporting, load and unload gently to prevent damage to the packaging. Store and transport according to general chemical regulations.

Synthesis method

1. Use p-nitrobenzoic acid as raw material, reduce it with table salt, hydrochloric acid, and iron powder to make p-aminobenzoic acid. The reaction solution is decolorized by activated carbon and then filtered. The filtrate is acidified with hydrochloric acid, salted out with table salt, and filtered to obtain it.

　2. Using p-nitrotoluene as raw material, hydrogenation reaction is carried out in sodium hydroxide solution under the catalysis of ranai nickel, and the reaction liquid is filtered and dried to obtain it.

Purpose

Is an important intermediate for dyes, pigments, pesticides, medicines, photosensitive materials and organic reagents