Basic information
- CAS
16644-15-8- Standard SMILES
Cc1c2c(c(C)c3ccccc13)C(O)C(O)c1ccccc1-2- InChIKey
SGVWCDYKBWRHKJ-UHFFFAOYSA-N- Molecular formula
- C20H18O2
- Average molar mass
- 290.4 g/mol
- Monoisotopic mass
- 290.13067981
Overview
RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- 7,12-Dimethylbenz(a)anthracene-5,6-dihydrodiol
- IUPAC
- 7,12-dimethyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
- English name
- 7,12-dimethylbenz(a)anthracene-5,6-dihydrodiol
- Molecular formula
- C20H18O2
- Molecular weight
- 290.36
Names & synonyms
28622-94-87,12-Dimethylbenz(a)anthracene-5,6-dihydrodiolRefChem:914123Benz[a]anthracene-5,6-diol, 5,6-dihydro-7,12-dimethyl-2518-02-7trans-7,12-Dimethylbenz(a)anthracene-5,6-dihydrodiolNSC 113560Benz(a)anthracene-5,6-diol, 5,6-dihydro-7,12-dimethyl-5,6-Dihydroxy-5,6-dihydro-dmba5,6-dihydro-dmbaNSC 97742trans-5,6-Dihydro-DMBA-5,6-diol
Show more names
Nsc97742
7,12-Dimethyl-5,6-dihydrobenzo[a]anthracene-5,6-diolDmba-5, cis-Benz(a)anthracene-5,6-diol, 5,6-dihydro-7,12-dimethyl-, trans-trans-5,6-Dihydroxy-5,6-dihydro-7,12-dimethylbenz(a)anthracenetrans-5,6-Dihydroxy-7,12-dimethyl-5,6-dihydrobenz(a)anthraceneBenz(a)anthracene, 5,6-dihydro-5,6-dihydroxy-7,12-dimethyl-, (E)-DMBA cis-5,6-dihydrodiol7,12-dimethyl-5,6-dihydrotetraphene-5,6-diol
Database identifiers
- CAS
16644-15-8、2518-02-7、28622-94-8- PubChem CID
- 98301
- DTXSID
DTXSID30937198
Properties
Computed structural properties
- XLogP
- 3.6
- 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
- 409
Physicochemical properties
- Melting point
- 280 · 280-283 °C (decomp)(Solv: acetic acid (64-19-7))
- Boiling point
- 515.7 · 515.7±50.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 13.46 · 13.46±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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