Basic information
- CAS
16757-81-6- Standard SMILES
Cc1ccc2ccc3c4ccccc4cc4ccc1c2c43- InChIKey
PIAGFISXZFTFAL-UHFFFAOYSA-N- Molecular formula
- C21H14
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.10955045
Names & identifiers
- Preferred name
- 3-Methylbenzo(a)pyrene
- IUPAC
- 3-methylbenzo[a]pyrene
- English name
- 3-Methylbenzo[a]pyrene
- Molecular formula
- C21H14
- Molecular weight
- 266.34
Names & synonyms
3-Methylbenzo(a)pyrene3-methylbenzo[a]pyrene3-Methylbenz(a)pyrene16757-81-68-Methyl-3,4-benzpyreneBENZO(a)PYRENE, 3-METHYL-4LM62E88V8CCRIS 2437BRN 32897233-methylbenzo[pqr]tetrapheneSCHEMBL597744UNII-4LM62E88V8
Show more names
Benzo[a]pyrene, 3-methyl-
DTXSID00168311METHYLBENZO(A)PYRENE, 3-
Database identifiers
- CAS
16757-81-6- PubChem CID
- 28036
- DTXSID
DTXSID00168311- UNII
- 4LM62E88V8
- Nikkaji
- J36.068F
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
- 21
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 147.4 °C · 147.4°C
- Boiling point
- 509.54 °C · 509.54°C (rough estimate)
- Density
- 1.134 · 1.1340 (estimate)
- refractive index
- 1.853 · 1.8530 (estimate)
- FDA UNII
- 4 LM62E88V8 · 4LM62E88V8
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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