Benzo(a)pyrene-6,12-dione
Basic information
- CAS
3067-12-7- Standard SMILES
O=c1c2ccc3cccc4c(=O)cc(c5ccccc15)-c2c34- InChIKey
HSJQJGAVYCLWJA-UHFFFAOYSA-N- Molecular formula
- C20H10O2
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.06807956
Overview
tautomerizes to the diol; structure
Names & identifiers
- Preferred name
- Benzo(a)pyrene-6,12-dione
- IUPAC
- benzo[b]pyrene-6,12-dione
- English name
- 6,12-Benzo(a)pyrenedione
- Molecular formula
- C20H10O2
- Molecular weight
- 282.29
Names & synonyms
3067-12-7BENZO(A)PYRENE-6,12-DIONEbenzo[a]pyrene-6,12-quinoneBenzo(a)pyrene-6,12-quinoneQWW9F0H8TOBenzo[a]pyrene-6,12-dioneRefChem:565153benzo[b]pyrene-6,12-dione6,12-Benzo(a)pyrenedioneBenzo[pqr]tetraphene-6,12-dioneNSC6255896,12-Dihydrobenzo[a]pyrene-6,12-dione; NSC 625589;
Show more names
BP-6,12-Q6,12-BENZO(A)PYRENEQUINONENaphthoic Acid Impurity 1006,12-Dihydrobenzo[a]pyrene-6,12-dione
BP-6,12-Quinone6,12-Benzopyrene quinoneBenzo(a)pyrene 6,12-dioneBenzo(a)pyrene 6,12-quinoneBenzo[def]chrysene-6,12-dioneDTXSID20952916BRN 1883987starbld0005599
Database identifiers
- CAS
3067-12-7、64133-80-8- PubChem CID
- 18299
- DTXSID
DTXSID20952916- ChEMBL
CHEMBL1977197- UNII
- QWW9F0H8TO
- Nikkaji
- J36.064C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 560
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Physicochemical properties
- Melting point
- 321 °C · 321°C
- Boiling point
- 384.91 °C · 384.91°C (rough estimate)
- Density
- 1.1639 · 1.1639 (rough estimate)
- refractive index
- 1.644 · 1.6440 (estimate)
- solubility
- Chloroform (Slightly)
- form
- Solid
- FDA UNII
- 9 F0H8TO · QWW9F0H8TO
- Toxicity
- 4 mg/L · msc-ham:lng 4 mg/L CNREA8 36,3350,76
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Safety data
- Toxicity
- msc-ham:lng 4 mg/L CNREA8 36,3350,76
Chemistry & industry
Applications
UsesBenzo[a]pyrene-6,12-quinone is a polycyclic aromatic hydrocarbon (PAH) and metabolite of Benzopyrene (B205800) that can have toxic effects on fish bone metabolism. In utero exposure to Benzo[a]pyrene-6,12-quinone can also predispose offspring to cardiovascular dysfunction in later life.
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Compound notes
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