3,4-Dihydroxybenzoic acid 3,4-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:99-50-3

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).