2,5-dimethyl-p-benzoquinone
structural formula
| business number | 03rd |
|---|---|
| molecular formula | c8h8o2 |
| molecular weight | 136.15 |
| label |
aromatic compounds |
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
