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