3,5-Dihydroxybenzoic Acid 3,5-Dihydroxybenzoic 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:99-10-5

MDL number:MFCD00002512

EINECS number:202-730-7

RTECS number:VH3708000

BRN number:2207864

PubChem number:24863416

Physical property data

1. Properties: White or light pink needle-like crystals.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 236-238

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

6. Boiling point (ºC, 30mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 200

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 119ºC): Not determined

12. Saturated vapor pressure ( kPa, 119.3ºC): 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:

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

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

19. Solubility: Soluble in ethanol, ether, acetone and hot water.

Toxicological data

Acute toxicity: intravenous injection into mice LD50: 2mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 36.94

2. Molar volume (cm³/mol): 98.8

3. Isotonic specific volume (90.2K ): 299.4

4. Surface tension (dyne/cm): 84.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.64

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6,   Topological molecular polar surface area (TPSA): 77.8

7, Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity : 147

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

Avoid contact with strong oxidants and alkalis.

Storage method

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 strong alkali, 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 obtained by sulfonation, alkali fusion and acidification of benzoic acid. Sulfonate benzoic acid with fuming sulfuric acid at 240-250°C for 5 hours to generate 3,5-disulfonobenzoic acid, and then use sodium hydroxide to alkali fuse it at 300°C. The resulting reaction product, sulfuric acid, is neutralized to weak alkalinity. After filtration and concentration, it was acidified to weak acidity and extracted with ether. The crude product obtained by recovering diethyl ether from the extraction liquid is recrystallized with water to obtain the finished product.

Purpose

Used as an organic synthesis intermediate for pharmaceuticals, synthetic resins, etc.