Basic information
- CAS
13312-42-0- Standard SMILES
O=Cc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
JYHGZHPGIQQNJP-UHFFFAOYSA-N- Molecular formula
- C21H12O
- Average molar mass
- 280.3 g/mol
- Monoisotopic mass
- 280.088815
Names & identifiers
- Preferred name
- BENZO(a)PYRENE-6-CARBOXALDEHYDE
- IUPAC
- benzo[b]pyrene-6-carbaldehyde
- English name
- 6-FORMYLBENZO(A)PYRENE
- Molecular formula
- C21H12O
- Molecular weight
- 280.32
Names & synonyms
6-Formylbenzo(a)pyreneBENZO(a)PYRENE-6-CARBOXALDEHYDE13312-42-0Benzo[a]pyrene-6-carbaldehydeBRN 2126623Benzo[a]pyrene-6-carboxaldehyde6-Benzo(a)pyrenecarboxaldehydeDTXSID501579723-07-00-02901 (Beilstein Handbook Reference)Benzo(a)pyrene-6-carbaldehydeRefChem:118176DTXCID9080463
Show more names
JYHGZHPGIQQNJP-UHFFFAOYSA-N3,4-Benzpyrene-5-aldehydebenzo[b]pyrene-6-carbaldehydebenzo[a]pyrene 6-aldehydeSCHEMBL548870benzo[pqr]tetraphene-6-carbaldehyde
Database identifiers
- CAS
13312-42-0- PubChem CID
- 25847
- DTXSID
DTXSID50157972- Nikkaji
- J36.048A
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 383.04 °C · 383.04°C (rough estimate)
- Density
- 1.097 · 1.0970 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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