Basic information
- CAS
123358-53-2- Standard SMILES
ClCc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
FRHNMMRZSKOSOL-UHFFFAOYSA-N- Molecular formula
- C21H13Cl
- Average molar mass
- 300.8 g/mol
- Monoisotopic mass
- 300.0705781
Names & identifiers
- Preferred name
- 6-Chloromethylbenzo(a)pyrene
- IUPAC
- 6-(chloromethyl)benzo[a]pyrene
- English name
- 6-CHLOROMETHYLBENZO(A)PYRENE
- Molecular formula
- C21H13Cl
- Molecular weight
- 300.78
Names & synonyms
6-Chloromethylbenzo(a)pyrene6-(Chloromethyl)benzo(a)pyrene49852-84-8A5LE8GJ6VMBENZO(a)PYRENE, 6-CHLOROMETHYL-DTXSID0010323636-CHLOROMETHYLBENZO[A]PYRENERefChem:104077DTXCID701353328CCRIS 2523BRN 2056882123358-53-2
Show more names
Benzo[a]pyrene, 6-(chloromethyl)- (9CI)
UNII-A5LE8GJ6VM
Database identifiers
- CAS
123358-53-2、49852-84-8- PubChem CID
- 39558
- DTXSID
DTXSID001032363- UNII
- A5LE8GJ6VM
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
Physicochemical properties
- Boiling point
- 384.77 °C · 384.77°C (rough estimate)
- Density
- 1.1302 · 1.1302 (rough estimate)
- refractive index
- 1.6281 · 1.6281 (estimate)
- FDA UNII
- 5 LE8GJ6VM · A5LE8GJ6VM
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…