BENZO(a)PYRENE, 4-(CHLOROMETHYL)-

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Basic information

CAS: 94500-46-6
Standard SMILES: ClCc1cc2cc3ccccc3c3ccc4cccc1c4c23
InChIKey: GUIAADRSFYNYSR-UHFFFAOYSA-N
Molecular formula: C21H13Cl
Average molar mass: 300.8 g/mol
Monoisotopic mass: 300.0705781

Names & identifiers

Preferred name: BENZO(a)PYRENE, 4-(CHLOROMETHYL)-
IUPAC: 4-(chloromethyl)benzo[a]pyrene

Names & synonyms

BENZO(a)PYRENE, 4-(CHLOROMETHYL)-4-Chloromethylbenzo(a)pyrene94500-46-64-CHLOROMETHYLBENZO[A]PYRENECCRIS 2521Benzo[a]pyrene, 4-(chloromethyl)-X92U9HW9MJDTXSID002415124-(Chloromethyl)benzo[pqr]tetraphene

Database identifiers

CAS: 94500-46-6
PubChem CID: 56770
DTXSID: DTXSID00241512
UNII: X92U9HW9MJ

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 418

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Compound notes

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