3-methylcatechol
Structural formula
| Business number | 053M |
|---|---|
| Molecular formula | C7H8O2 |
| Molecular weight | 124.14 |
| label |
3-methylcatechol, 2,3-Dihydroxytoluene, 1,2-Dihydroxy-3-methylbenzene |
Numbering system
CAS number:488-17-5
MDL number:MFCD00016435
EINECS number:207-672-6
RTECS number:UX1910000
BRN number:774602
PubChem number:24896838
Physical property data
1. Properties: Brown crystalline powder
2. Density (g/m3, 25/4℃): Undetermined
3 . Relative vapor density (g/cm3, air=1): 0.024
4. Melting point (ºC): 65~68
5. Boiling point (ºC, normal pressure): 241
6. Boiling point (ºC, 5.2kPa): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): 140
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol ): 49.7
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: 1.34
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Slightly soluble in water
Toxicological data
Acute toxicity: Mouse intravenous LD50: 56mg/kg, no details except lethal dose;
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 34.84
2. Molar volume (cm3/mol): 102.5
3. Isotonic specific volume (90.2K ): 274.9
4. Surface tension (dyne/cm): 51.6
5. Polarizability (10-24cm3): 13.81
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 19
6. Topological molecule polar surface area 40.5
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 92.9
10. Number of isotope atomsAmount: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the chemical bond position Number of stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Use and store according to specifications. It will not decompose and avoid contact with oxides.
2. Exist in smoke.
Storage method
Seal and store in a ventilated, dry environment
Synthesis method
None
Purpose
None