6-Oxiranylbenzo(a)pyrene
Basic information
- CAS
61695-69-0- Standard SMILES
c1cc2ccc3c(C4CO4)c4ccccc4c4ccc(c1)c2c34- InChIKey
SZOGYVPLFPZVIH-UHFFFAOYSA-N- Molecular formula
- C22H14O
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.10446507
Names & identifiers
- Preferred name
- 6-Oxiranylbenzo(a)pyrene
- IUPAC
- 2-benzo[b]pyren-6-yloxirane
- English name
- 6-Oxiranylbenzo[a]pyrene
- Molecular formula
- C22H14O
- Molecular weight
- 294.35
Names & synonyms
6-Oxiranylbenzo(a)pyrene6-Oxiranylbenzo[a]pyrene61695-69-0BENZO(a)PYRENE, 6-OXIRANYL-Oxirane, benzo(a)pyren-6-yl-DTXSID809772662-(Benzo[pqr]tetraphen-6-yl)oxiraneDB-296631Oxirane, benzo[a]pyren-6-yl- (9CI)
Database identifiers
- CAS
61695-69-0- PubChem CID
- 43717
- DTXSID
DTXSID80977266- Nikkaji
- J65.898G
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 473
Physicochemical properties
- Boiling point
- 396.12 °C · 396.12°C (rough estimate)
- Density
- 1.0816 · 1.0816 (rough estimate)
- refractive index
- 1.4675 · 1.4675 (estimate)
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Related reactions
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Compound notes
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