Methyl gallate Methyl 3,4,5-trihydroxybenzoate

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:99-24-1

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.