Basic information
- CAS
16757-86-1- Standard SMILES
Cc1cc(C)c2ccc3c4ccccc4cc4ccc1c2c43- InChIKey
YLBZZUDADDVEFK-UHFFFAOYSA-N- Molecular formula
- C22H16
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.12520051
Names & identifiers
- Preferred name
- 1,3-Dimethylbenzo[a]pyrene
- IUPAC
- 1,3-dimethylbenzo[a]pyrene
- English name
- 1,3-Dimethylbenzo[a]pyrene
- Molecular formula
- C22H16
- Molecular weight
- 280.36
Names & synonyms
1,3-dimethylbenzo[a]pyrene16757-86-11,3-Dimethylbenzo(a)pyreneBENZO(a)PYRENE, 1,3-DIMETHYL-BRN 22728981,3-Dimethylbenzo[pqr]tetrapheneDTXSID00168316Benzo[a]pyrene, 1,3-dimethyl- (6CI,8CI,9CI)
Database identifiers
- CAS
16757-86-1- PubChem CID
- 28041
- DTXSID
DTXSID00168316- Nikkaji
- J36.055D
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 523.08 °C · 523.08°C (rough estimate)
- Density
- 1.1157 · 1.1157 (estimate)
- refractive index
- 1.853 · 1.8530 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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