Basic information
- CAS
40568-90-9- Standard SMILES
Cc1ccc2ccc3cc4ccccc4c4ccc1c2c34- InChIKey
WMAYPBMLSQKCHA-UHFFFAOYSA-N- Molecular formula
- C21H14
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.10955045
Overview
RN given refers to cpd without specification of methyl group; RN in Chemline for 6-methylbenzo(a)pyrene: 2381-39-7
Names & identifiers
- Preferred name
- Methylbenzo(a)pyrene
- IUPAC
- 1-methylbenzo[a]pyrene
- English name
- 1-Methylbenzo(a)pyrene
- Molecular formula
- C21H14
- Molecular weight
- 266.34
Names & synonyms
Methylbenzo(a)pyreneRefChem:7636825167-89-91-Methylbenzo(a)pyrene1-Methyl-BP1-methylbenzo[a]pyreneBENZO(a)PYRENE, 1-METHYL-40568-90-9BU3JKG3GV51-MethylbenzopyreneCCRIS 2435BRN 2112042
Show more names
Benzo[a]pyrene, 1-methyl-
UNII-BU3JKG3GV51-methylbenzo[pqr]tetrapheneSCHEMBL1232448SCHEMBL41993532DTXSID40193581WMAYPBMLSQKCHA-UHFFFAOYSA-N
Database identifiers
- CAS
40568-90-9- PubChem CID
- 38520
- DTXSID
DTXSID40193581- UNII
- BU3JKG3GV5
- Nikkaji
- J36.066J
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
- 190.4 °C · 190.4°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
- 3 JKG3GV5 · BU3JKG3GV5
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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