Basic information
- CAS
16757-87-2- Standard SMILES
Cc1cc2ccc3c4ccccc4cc4ccc(c1C)c2c43- InChIKey
VMRBTVWTNAWCTJ-UHFFFAOYSA-N- Molecular formula
- C22H16
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.12520051
Names & identifiers
- Preferred name
- 2,3-Dimethylbenzo[a]pyrene
- IUPAC
- 2,3-dimethylbenzo[a]pyrene
- English name
- 2,3-Dimethylbenzo[a]pyrene
- Molecular formula
- C22H16
- Molecular weight
- 280.36
Names & synonyms
2,3-dimethylbenzo[a]pyrene16757-87-22,3-Dimethylbenzo(a)pyreneBENZO(a)PYRENE, 2,3-DIMETHYL-BRN 22770172,3-dimethyl-benzo[h]pyrene2,3-Dimethylbenzo[pqr]tetrapheneDTXSID60168317AKOS015905924Benzo[a]pyrene, 2,3-dimethyl- (6CI,8CI,9CI)
Database identifiers
- CAS
16757-87-2- PubChem CID
- 28042
- DTXSID
DTXSID60168317- Nikkaji
- J36.058I
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 523.08 °C · 523.08°C (rough estimate)
- Density
- 1.1157 · 1.1157 (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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