Basic information
- CAS
56614-97-2- Standard SMILES
Oc1ccc2cc3c(ccc4cc(O)ccc43)cc2c1- InChIKey
CQTBIAMUVNXBKY-UHFFFAOYSA-N- Molecular formula
- C18H12O2
- Average molar mass
- 260.3 g/mol
- Monoisotopic mass
- 260.08372962
Names & identifiers
- Preferred name
- Benz(a)anthracene-3,9-diol
- IUPAC
- benzo[a]anthracene-3,9-diol
- English name
- Benz[a]anthracene-3,9-diol
- Molecular formula
- C18H12O2
- Molecular weight
- 260.29
Names & synonyms
3,9-Dihydroxybenzanthracene56614-97-2Benz[a]anthracene-3,9-diolBENZ(a)ANTHRACENE-3,9-DIOLDTXSID30205182RefChem:91940DTXCID301276733,9-Dihydroxybenz(a)anthracene3,9-Dihydroxybenz[a]anthracenetetraphene-3,9-diolBRN 19794783LGE7EP5GD
Show more names
CHEMBL112823SCHEMBL386876513,9-dihydroxy-benz[a] anthraceneDB-318629NS00010054
Database identifiers
- CAS
56614-97-2- PubChem CID
- 41948
- DTXSID
DTXSID30205182- ChEMBL
CHEMBL112823- UNII
- 3LGE7EP5GD
- Nikkaji
- J73.238I
Properties
Computed structural properties
- XLogP
- 5
- 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
- 355
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 267.5 °C · 267.5°C (rough estimate)
- Boiling point
- 363.55 °C · 363.55°C (rough estimate)
- Density
- 1.1342 · 1.1342 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- color
- Yellow solid
- FDA UNII
- 3 LGE7EP5GD · 3LGE7EP5GD
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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