Basic information
- CAS
16757-89-4- Standard SMILES
Cc1c(C)c2cc3ccccc3c3ccc4cccc1c4c23- InChIKey
KWYWGXYFWOWWTF-UHFFFAOYSA-N- Molecular formula
- C22H16
- Average molar mass
- 280.4 g/mol
- Monoisotopic mass
- 280.12520051
Names & identifiers
- Preferred name
- Benzo(a)pyrene, 4,5-dimethyl-
- IUPAC
- 4,5-dimethylbenzo[a]pyrene
- English name
- 4,5-Dimethylbenzo[a]pyrene
- Molecular formula
- C22H16
- Molecular weight
- 280.36
Names & synonyms
4,5-dimethylbenzo[a]pyrene4,5-Dimethylbenzo(a)pyrene16757-89-4BENZO(a)PYRENE, 4,5-DIMETHYL-BRN 2272749DTXSID801683194-05-00-02704 (Beilstein Handbook Reference)RefChem:326091DTXCID70908104,5-dimethyl-benzo[a]pyrene4,5-dimethylbenzo[pqr]tetrapheneAKOS015905925
Show more names
Benzo[a]pyrene, 4,5-dimethyl- (6CI,8CI,9CI)
Database identifiers
- CAS
16757-89-4- PubChem CID
- 28044
- DTXSID
DTXSID80168319- Nikkaji
- J36.061I
Properties
Computed structural properties
- XLogP
- 6.7
- 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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