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