Basic information
- CAS
16757-82-7- Standard SMILES
Cc1cc2ccc3cc4ccccc4c4ccc(c1)c2c34- InChIKey
BBVAZDUFJMPLJK-UHFFFAOYSA-N- Molecular formula
- C21H14
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.10955045
Names & identifiers
- Preferred name
- 2-Methylbenzo[a]pyrene
- IUPAC
- 2-methylbenzo[a]pyrene
- English name
- 2-Methylbenzo[a]pyrene
- Molecular formula
- C21H14
- Molecular weight
- 266.34
Names & synonyms
2-methylbenzo[a]pyrene2-Methylbenzo(a)pyreneBENZO(a)PYRENE, 2-METHYL-CCRIS 2436S8PD4YG8H9BRN 2528162DTXSID601683123-05-00-02528 (Beilstein Handbook Reference)RefChem:197873DTXCID809080316757-82-79-Methyl-3,4-benzpyrene
Show more names
Benzo[a]pyrene, 2-methyl-
UNII-S8PD4YG8H92-Methylbenzo[pqr]tetrapheneSCHEMBL598886
Database identifiers
- CAS
16757-82-7- PubChem CID
- 28037
- DTXSID
DTXSID60168312- UNII
- S8PD4YG8H9
- Nikkaji
- J36.067H
Properties
Computed structural properties
- XLogP
- 6.3
- 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
- 138.5 °C · 138.5°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
- 8 PD4YG8H9 · S8PD4YG8H9
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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