3,4,5-Trimethoxybenzoic 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:118-41-2

MDL number:MFCD00002501

EINECS number:204-248-2

RTECS number:None

BRN number:884655

PubChem number:24889620

Physical property data

1. Properties: Those crystallized in water are white monoclinic crystals.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 168-171

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

6. Boiling point (ºC, 1.33KPa): 225- 227

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation 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) partition coefficient: Undetermined

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

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

19. Solubility: Slightly soluble in water, soluble in ethanol, Ether and chloroform.

Toxicological data

None yet

Ecological data

Slightly harmful to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.21

2. Molar volume (cm³/mol): 173.9

3. Isotonic specific volume (90.2K): 439.4

4. Surface tension (dyne/cm): 40.6

5. Polarizability (10^-24cm³): 21.09

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: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 65

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 204

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. Stable at room temperature and pressure, avoid contact with strong oxidants.

2.The toxicity is unknown. See gallic acid.
　

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and air. 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.

Packaging is in paper barrels lined with plastic bags, each barrel contains 50kg.

Synthesis method

Methoxylation reaction between gallic acid and dimethyl sulfate produces 3,4,5-trimethoxybenzoic acid. After neutralization, filtration and washing, the fine product is obtained.

Purpose

Organic synthesis intermediates. It is used to produce the antibacterial synergist drug trimethoprim and the anti-anxiety drug trimethoprim.