3,4-Dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid
Structural formula
| Business number | 02FU |
|---|---|
| Molecular formula | C7H6O4 |
| Molecular weight | 154.12 |
| label |
protocatechuic acid, Catechol-4-carboxylic acid, Protocatechuic acid, Catechol-4-carboxylic acid, (Ho)2c6h3cooh, acidic solvent |
Numbering system
CAS number:99-50-3
MDL number:MFCD00002509
EINECS number:202-760-0
RTECS number:UL0560000
BRN number:1448841
PubChem ID:None
Physical property data
1. Properties: White to slightly brown needle-like crystals.
2. Density (g/mL, 25℃): 1.559
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 197-200 (dec)
5. Boiling point (ºC, normal pressure): 410.7
6. Boiling point (ºC, 51mmHg): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): 216.3
9. Specific rotation (º): Undetermined
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10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg,ºC): Not determined
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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V /V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in hot water, ethanol and ether, slightly soluble In cold water, insoluble in benzene.
Toxicological data
1. Acute toxicity: Mouse peritoneal cavity LD50:> 800mg/kg; 2. Conversion: DNA inhibitory experiment: Human lymphocyte, 1mmol/L; mutation experiment in mammalian body cells: mice lymphocyte, 300mg 300mg /L; Cell production analysis experiment: hamster ovary, 3mg/L;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
None yet
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 1.1
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 4
4. Rotatable chemistry��Number: 1
5. Number of tautomers: 12
6. Topological molecular polar surface area (TPSA): 77.8
7. Number of heavy atoms: 11
8, Surface charge: 0
9, Complexity: 157
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. Avoid contact with strong oxidants and alkali.
2. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.
Storage method
Store in a cool, dry and ventilated special explosives warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and strong alkali, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.
Synthesis method
1. Obtained from vanillin through alkali melting and acidification.
2. Tobacco: OR, 44; FC, 54; BU, 26.
Purpose
Used as dyes, pharmaceutical intermediates, and analytical reagents (iron determination).