7,12-Dimethylbenz(a)anthracen-3-ol
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Basic information
- CAS
57266-83-8- Standard SMILES
Cc1c2ccccc2c(C)c2c1ccc1cc(O)ccc12- InChIKey
BQLIXGXXAQHBPX-UHFFFAOYSA-N- Molecular formula
- C20H16O
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.12011513
Overview
oxidative metabolite of DMBA in rainbow trout
Names & identifiers
- Preferred name
- 7,12-Dimethylbenz(a)anthracen-3-ol
- IUPAC
- 7,12-dimethylbenzo[a]anthracen-3-ol
- English name
- 3-hydroxy-7,12-dimethylbenz(a)anthracene
- Molecular formula
- C20H16O
- Molecular weight
- 272.34
Names & synonyms
3-Hydroxy-7,12-dimethylbenz(a)anthracene57266-83-8M347XX7DJX7,12-Dimethylbenz(a)anthracen-3-olBENZ(a)ANTHRACEN-3-OL, 7,12-DIMETHYL-DTXSID702058883-hydroxy-DMBARefChem:94205DTXCID001283797,12-dimethylbenzo[a]anthracen-3-olBRN 22826567,12-DIMETHYLBENZO(A)ANTHRACEN-3-OL
Show more names
7,12-Dimethylbenz[a]anthracen-3-olBenz[a]anthracen-3-ol, 7,12-dimethyl-
7,12-DIMETHYLTETRAPHEN-3-OLUNII-M347XX7DJXDB-294340HYDROXY-7,12-DIMETHYLBENZ(A)ANTHRACENE, 3-
Database identifiers
- CAS
57266-83-8- PubChem CID
- 42244
- DTXSID
DTXSID70205888- UNII
- M347XX7DJX
- Nikkaji
- J73.199D
Properties
Computed structural propertiesFilling in
- XLogP
- 5.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Melting point
- 167 · 167-168 °C
- Boiling point
- 518.9 · 518.9±19.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- pka
- 9.76 · 9.76±0.30(Predicted)
- FDA UNII
- 347 XX7DJX · M347XX7DJX
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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