Benzo(a)pyrene-9,10-dihydrodiol
Basic information
- CAS
24909-09-9- Standard SMILES
OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45- InChIKey
GHARBPKRUUKTCI-UHFFFAOYSA-N- Molecular formula
- C20H14O2
- Average molar mass
- 286.3 g/mol
- Monoisotopic mass
- 286.09937969
Overview
RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- Benzo(a)pyrene-9,10-dihydrodiol
- IUPAC
- 9,10-dihydrobenzo[a]pyrene-9,10-diol
- English name
- 9,10-dihydro-9,10-dihydroxybenzo(a)pyrene
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32
Names & synonyms
24909-09-99,10-Dihydro-9,10-dihydroxybenzo(a)pyrenebenzo(a)pyrene-9,10-dihydrodiolRefChem:1074959,10-dihydroxy-9,10-dihydrobenzo(a)pyrene9,10-Dihydrobenzo(a)pyrene-9,10-diolDTXSID30947797trans-9,10-Dihydroxy-9,10-dihydrobenzo(a)pyrenetrans-9,10-dihydroxy-9,10-dihydrobenzo[a]pyreneSCHEMBL3344060BENZO(a)PYRENE, 9,10-DIHYDRO-9,10-DIHYDROXY-58030-91-4
Show more names
Benzo[a]pyrene-9,10-diol, 9,10-dihydro-(9S,10S)-9,10-Dihydrobenzo[a]pyrene-9,10-diol
9,10-dihydrobenzo[pqr]tetraphene-9,10-diol
Database identifiers
- CAS
24909-09-9- PubChem CID
- 32736
- DTXSID
DTXSID30947797- Nikkaji
- J36.051A
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
- 388.69 °C · 388.69°C (rough estimate)
- Density
- 1.1197 · 1.1197 (rough estimate)
- refractive index
- 1.758 · 1.7580 (estimate)
- pka
- 13.34 · 13.34±0.40(Predicted)
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Related reactions
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Compound notes
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