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6-Methylbenzo[a]pyrene

CAT: 0572-TRC-M238130-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M238130-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2381-39-7
Hazard Statement
No Data Available
Smiles
Cc1c2ccccc2c3ccc4cccc5ccc1c3c45
Molecular Formula
C21 H14
Molecular Weight
266.336
InChI
InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
Additionnal Information
IUPAC name: 6-methylbenzo[a]pyrene

Chemical Information

6-Methylbenzo(a)pyrene
CAS Number2381-39-7
PubChem CID16935
IUPAC Name6-methylbenzo[a]pyrene
Molecular FormulaC21H14
Molecular Weight266.3
XLogP6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity399
SMILES
CC1=C2C=CC3=C4C2=C(C=CC4=CC=C3)C5=CC=CC=C15
InChI
InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKey
YFYHJNJCAGHSFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Methylbenzo(a)pyrene
CAS: 2381-39-7
CID: 16935
Formula: C21H14
MW: 266.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.3
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass266.109550447
Monoisotopic Mass266.109550447
Topological Polar Surface Area0 Ų
Heavy Atom Count21
Formal Charge0
Complexity399
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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