3,4,5-Trimethoxybenzoic acid
Structural formula
| Business number | 039P |
|---|---|
| Molecular formula | C10H12O5 |
| Molecular weight | 212.20 |
| label |
Gallic acid trimethyl ether, Trimethylgallic acid, Aromatic carboxylic acids and their derivatives |
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.