9,10-Dihydroxy-9,10-dihydrobenzo(e)pyrene
Basic information
- CAS
88190-97-0- Standard SMILES
OC1C=Cc2c(c3cccc4ccc5cccc2c5c43)C1O- InChIKey
XECJFZBDCQJWTA-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; structure
Names & identifiers
- Preferred name
- 9,10-Dihydroxy-9,10-dihydrobenzo(e)pyrene
- IUPAC
- 9,10-dihydrobenzo[e]pyrene-9,10-diol
- English name
- 9,10-dihydroxy-9,10-dihydrobenzo(e)pyrene
- Molecular formula
- C20H14O2
- Molecular weight
- 286.32
Names & synonyms
9,10-Dihydroxy-9,10-dihydrobenzo(e)pyrene88190-97-0trans-9,10-Dihydroxy-9,10-dihydrobenzo(e)pyreneBenzo(e)pyrene-9,10-diol, 9,10-dihydro-RefChem:1075109,10-dihydroxy-9,10-dihydrobenzo(e)pyrene, (trans)-isomer66788-06-5Benzo(e)pyrene-trans-9,10-dihydrodioltrans-9,10-Dihydro-9,10-dihydroxybenzo(e)pyrene
Database identifiers
- CAS
88190-97-0- PubChem CID
- 137407
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
- 13.335 · 13.335±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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