6-Methylbenzo(a)pyrene
Basic information
- CAS
2381-39-7- Standard SMILES
Cc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
YFYHJNJCAGHSFA-UHFFFAOYSA-N- Molecular formula
- C21H14
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.10955045
Names & identifiers
- Preferred name
- 6-Methylbenzo(a)pyrene
- IUPAC
- 6-methylbenzo[a]pyrene
- English name
- 6-METHYLBENZO[A]PYRENE
- Molecular formula
- C21H14
- Molecular weight
- 266.34
Names & synonyms
6-methylbenzo[a]pyrene2381-39-76-METHYLBENZO(A)PYRENE5-Methyl-3,4-benzpyreneBenzo(a)pyrene, 6-methyl-6-Methylbenzo(def)chryseneDTXSID008785443RZA2C33TGRefChem:105021DTXCID401016589219-179-35-Methyl-3,4-benzopyrene
Show more names
6-methyl-benzo(a)pyrenBenzo[a]pyrene, 6-methyl-6-methylbenzo(d e f)chrysene6-Methylbenzo[a]pyrene in toluene
CCRIS 1119EINECS 219-179-3BRN 2213526MethylbenzopreneYFYHJNJCAGHSFA-UHFFFAOYSA-NBenzo[a]pyrene, 6-methylMethylbenzo(a)pyrene, 6-6-Methyl-3,4-benzopyrene
Database identifiers
- CAS
2381-39-7、94537-20-9- PubChem CID
- 16935
- DTXSID
DTXSID00878544- UNII
- 3RZA2C33TG
- EC Number
- 219-179-3
- Nikkaji
- J36.070H
Properties
Computed structural properties
- XLogP
- 6
- 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
- 171.25 °C · 171.25°C
- Boiling point
- 509.54 °C · 509.54°C (rough estimate)
- Density
- 1.134 · 1.1340 (estimate)
- refractive index
- 1.853 · 1.8530 (estimate)
Chemistry & industry
Applications
Uses6-Methylbenzo[a]pyrene is a useful compound for studying the impact of polycyclic aromatic hydrocarbons (PAHs) and their derivatives on human health. It is an endocrine disrupting chemical.
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Compound notes
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