Methyl gallate Methyl 3,4,5-trihydroxybenzoate
Structural formula
| Business number | 02FE |
|---|---|
| Molecular formula | C8H8O5 |
| Molecular weight | 184.15 |
| label |
3,4,5-Trihydroxybenzoic acid methyl ester, Gallic acid methyl ester, Methyl gallate, Methyl gallate, gallicin, Gallic acid methyl ester, (Ho)3c6h2co2ch3 |
Numbering system
CAS number:99-24-1
MDL number:MFCD00002194
EINECS number:202-741-7
RTECS number:LW8000000
BRN number:2113180
PubChem ID:None
Physical property data
1. Properties: Monoclinic prism crystal (methanol).
2. Density (g/mL, 25℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 201-203
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 98.5KPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
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) partition coefficient:
17. Explosion upper limit (%, V /V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in hot water, ethanol, ether.
Toxicological data
Acute toxicity: Mouse oral LD50: 1700mg/kg; Mouse peritoneal cavity LD50: 784mg/kg; Mouse intravenous injection LD50: 470mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 43.67
2. Molar volume (cm3/mol): 122.6
3. Isotonic specific volume (90.2K ): 357.1
4. Surface tension (dyne/cm): 71.9
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 17.31
Calculate chemical numbers�
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 14
6. Topological molecule polar surface area 87
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 181
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
Avoid contact with strong oxidizing agents.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. 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.
Synthesis method
It is prepared by esterification of gallic acid and methanol under the catalysis of sulfuric acid.
Purpose
Intermediate of biphenyl diester. It is also a rubber antioxidant.
