3,5-Dihydroxybenzoic Acid 3,5-Dihydroxybenzoic Acid
Structural formula
| Business number | 02F8 |
|---|---|
| Molecular formula | C7H6O4 |
| Molecular weight | 154.12 |
| label |
3,5-Dihydroxybenzoic acid, α-Resocinoic acid, α-resorcylic acid, Resorcinol-5-carboxylic acid, (Ho)2c6h3cooh |
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.