3,4-Chrysenediol, 3,4-dihydro-, trans-(+-)-
Basic information
- CAS
64920-32-7- Standard SMILES
O[C@H]1C=Cc2ccc3c(ccc4ccccc43)c2[C@@H]1O- InChIKey
XOKPMCWSKPASGO-FUHWJXTLSA-N- Molecular formula
- C18H14O2
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.09937969
Names & identifiers
- Preferred name
- 3,4-Chrysenediol, 3,4-dihydro-, trans-(+-)-
- IUPAC
- (3S,4S)-3,4-dihydrochrysene-3,4-diol
- English name
- Chrysene-trans-3,4-dihydrodiol
- Molecular formula
- C18H14O2
- Molecular weight
- 262.3
Names & synonyms
3,4-Chrysenediol, 3,4-dihydro-, trans-(+-)-67175-77-3CHRYSENE-TRANS-3,4-DIHYDRODIOL(3S,4S)-3,4-dihydrochrysene-3,4-diol3,4-Dihydro-3,4-chrysenediol, trans-(+/-)-DTXSID902174433,4-Chrysenediol, 3,4-dihydro-, (3R,4R)-rel-
Database identifiers
- CAS
64920-32-7、67175-77-3- PubChem CID
- 149406
- DTXSID
DTXSID90217443
Properties
Computed structural properties
- 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
- 525.2 · 525.2±50.0 °C(Predicted)
- Density
- 1.367 · 1.367±0.06 g/cm3(Predicted)
- pka
- 13.34 · 13.34±0.40(Predicted)
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Related reactions
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Compound notes
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