2,5-dimethyl-p-benzoquinone

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:137-18-8

mdl number:mfcd00041737

einecs number:205-283-6

rtecs number:dk4800000

brn number:2041348

pubchem number:24864170

physical property data

1. melting point (ºc): 125

2. solubility: slightly soluble in water and ethanol, soluble in ether and benzene.

toxicological data

acute toxicity data:

rat oral ldlo: 500mg/kg

mouse oral ld50: 290mg/kg

mouse abdominal ld50 : 11mg/kg

mouse subcutaneous ld50: 43mg/kg

mutagenicity data:

bacteria – salmonella typhimurium: 40nmol/plate

ecological data

none

molecular structure data

molecular property data:

1. molar refractive index: 39.66

2. molar volume (cm³/mol): 118.8

3. isotonic specific volume (90.2k): 312.5

4. surface tension (3.0 dyne/cm): 47.8

5. polarizability (0.5 10^-24cm³): 15.72

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 6

6. topological molecule polar surface area 34.1

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 228

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

1. exist in smoke.

storage method

none

synthesis method

none

purpose

none