12-Chloromethylbenzo(a)pyrene

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Basic information

CAS: 94500-44-4
Standard SMILES: ClCc1cc2c3ccccc3cc3ccc4cccc1c4c32
InChIKey: NSEJACQEDMUEIJ-UHFFFAOYSA-N
Molecular formula: C21H13Cl
Average molar mass: 300.8 g/mol
Monoisotopic mass: 300.0705781

Names & identifiers

Preferred name: 12-Chloromethylbenzo(a)pyrene
IUPAC: 12-(chloromethyl)benzo[a]pyrene
English name: 12-chloromethylbenzo(a)pyrene
Molecular formula: C21H13Cl
Molecular weight: 0

Names & synonyms

12-Chloromethylbenzo(a)pyrene94500-44-4DTXSID4024151112-CHLOROMETHYLBENZO[A]PYRENERefChem:7814712-CMBPDTXCID70164002CCRIS 2526BRN 556169112-(chloromethyl)benzo[pqr]tetrapheneBENZO(a)PYRENE, 12-(CHLOROMETHYL)-

Database identifiers

CAS: 94500-44-4
PubChem CID: 56769
DTXSID: DTXSID40241511

Properties

Computed structural properties

XLogP: 6.7
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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