Basic information
- CAS
56484-47-0- Standard SMILES
O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45- InChIKey
GHARBPKRUUKTCI-OXQOHEQNSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Overview
Benzo[a]pyrene-cis-9,10-dihydrodiol is a member of pyrenes.
Names & identifiers
- Preferred name
- rel-(9R,10S)-9,10-Dihydrobenzo(a)pyrene-9,10-diol
- IUPAC
- (9R,10S)-9,10-dihydrobenzo[a]pyrene-9,10-diol
- English name
- Benzo(a)pyrene-9,10-dihydrodiol
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32
Names & synonyms
56484-47-0DTXSID10205029BENZO(a)PYRENE-9,10-DIOL, 9,10-DIHYDRO-(Z)-RefChem:1048709DTXCID60127520rel-(9R,10S)-9,10-Dihydrobenzo(a)pyrene-9,10-diolcis-Benzo(a)pyrene-9,10-dihydrodiolBENZO(a)PYRENE-9,10-DIOL, 9,10-DIHYDRO- (Z)-Benzo[a]pyrene-cis-9,10-dihydrodiolBP cis-9,10-dihydrodiolBRN 4697962(Z)-9,10-Dihydrobenzo(a)pyrene-9,10-diol
Show more names
Benzo[a]pyrene-9,10-diol, 9,10-dihydro-, (9R,10S)-rel-
Benzo(a)pyrene, 9,10-dihydro-9,10-dihydroxy-, (Z)-(9R,10S)-9,10-dihydrobenzo[a]pyrene-9,10-diolCHEBI:81627GHARBPKRUUKTCI-OXQOHEQNSA-Ncis-9,10-Dihydrobenzo[a]pyrene-diol9,10-Dihydrobenzo[def]chrysene-9,10-diol #C18276Q27155515
Database identifiers
- CAS
56484-47-0- PubChem CID
- 41894
- DTXSID
DTXSID10205029- ChEBI
CHEBI:81627- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- Boiling point
- 553.277 · 553.277±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.46 · 1.460±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.338 · 13.338±0.40(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Benzo[a]pyrene-cis-9,10-dihydrodiol is a member of pyrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…