Basic information
- CAS
16757-92-9- Standard SMILES
Cc1cc(C)c2ccc3c4ccccc4c(C)c4ccc1c2c43- InChIKey
BZBLXOWOIQZQPM-UHFFFAOYSA-N- Molecular formula
- C23H18
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.14085057
Names & identifiers
- Preferred name
- Benzo(a)pyrene, 1,3,6-trimethyl-
- IUPAC
- 1,3,6-trimethylbenzo[a]pyrene
- English name
- 1,3,6-Trimethylbenzo[a]pyrene
- Molecular formula
- C23H18
- Molecular weight
- 294.39
Names & synonyms
1,3,6-trimethylbenzo[a]pyreneBENZO(a)PYRENE, 1,3,6-TRIMETHYL-1,3,6-Trimethylbenzo(a)pyreneBRN 332682916757-92-9DTXSID101683224-05-00-02708 (Beilstein Handbook Reference)RefChem:326082DTXCID20908131,3,6-trimethylbenzo[ a]pyrene1,3,6-Trimethylbenzo[pqr]tetrapheneBenzo[a]pyrene, 1,3,6-trimethyl- (6CI,8CI,9CI)
Database identifiers
- CAS
16757-92-9- PubChem CID
- 28047
- DTXSID
DTXSID10168322- Nikkaji
- J36.073B
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Melting point
- 290 · 290-292 °C(Solv: benzene (71-43-2))
- Boiling point
- 536.16 °C · 536.16°C (rough estimate)
- Density
- 1.0997 · 1.0997 (estimate)
- refractive index
- 1.853 · 1.8530 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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