Chrysene-3,4-dihydrodiol
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Basic information
- CAS
28622-72-2- Standard SMILES
OC1C=Cc2ccc3c(ccc4ccccc43)c2C1O- InChIKey
XOKPMCWSKPASGO-UHFFFAOYSA-N- Molecular formula
- C18H14O2
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.09937969
Overview
RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- Chrysene-3,4-dihydrodiol
- IUPAC
- 3,4-dihydrochrysene-3,4-diol
- English name
- chrysene-3,4-dihydrodiol
- Molecular formula
- C18H14O2
- Molecular weight
- 262.3
Names & synonyms
3,4-Dihydro-3,4-chrysenediolChrysene-3,4-dihydrodiol28622-72-23,4-Dihydro-3,4-dihydroxychryseneRefChem:125965Chrysene-3,4-diol3,4-dihydrochrysene-3,4-diolCHRYSENE-TRANS-3,4-DIHYDRODIOLDTXSID20951287XOKPMCWSKPASGO-UHFFFAOYSA-N3,4-Dihydro-3,4-chrysenediol #3,4-dihydroxy-3,4-dihydro-chrysene
Show more names
3,4-Chrysenediol, 3,4-dihydro-trans-3,4-Dihydroxy-3,4-dihydrochrysene
Benzo[a]phenanthrene, 3,4-dihydro-3,4-dihydroxy-
Database identifiers
- CAS
28622-72-2- PubChem CID
- 160164
- DTXSID
DTXSID20951287- Nikkaji
- J2.073.519H
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 525.242 · 525.242±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.338 · 13.338±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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