Basic information
- CAS
94500-54-6- Standard SMILES
ClCc1cc2cccc3ccc4cc5ccccc5c1c4c32- InChIKey
YNFWZKLFAYROMP-UHFFFAOYSA-N- Molecular formula
- C21H13Cl
- Average molar mass
- 300.8 g/mol
- Monoisotopic mass
- 300.0705781
Names & identifiers
- Preferred name
- 11-Chloromethylbenzo(a)pyrene
- IUPAC
- 11-(chloromethyl)benzo[a]pyrene
- English name
- 11-chloromethylbenzo(a)pyrene
- Molecular formula
- C21H13Cl
- Molecular weight
- 0
Names & synonyms
11-Chloromethylbenzo(a)pyrene94500-54-611-CHLOROMETHYLBENZO[A]PYRENEQT5RFB27R5BENZO(a)PYRENE, 11-(CHLOROMETHYL)-DTXSID20241514Benzo[a]pyrene, 11-(chloromethyl)-RefChem:77797DTXCID50164005CCRIS 2525BRN 556177311-(chloromethyl)benzo[pqr]tetraphene
Database identifiers
- CAS
94500-54-6- PubChem CID
- 56771
- DTXSID
DTXSID20241514- UNII
- QT5RFB27R5
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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