3-methylcatechol

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: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

Resource:allhdi.com