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13312-42-0 | Benzo[a]pyrene-6-carboxaldehyde
CAS No: 13312-42-0 Catalog No: AG0014B1 MDL No:
Product Description
Catalog Number:
AG0014B1
Chemical Name:
Benzo[a]pyrene-6-carboxaldehyde
CAS Number:
13312-42-0
Molecular Formula:
C21H12O
Molecular Weight:
280.3194
IUPAC Name:
benzo[b]pyrene-6-carbaldehyde
InChI:
InChI=1S/C21H12O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-12H
InChI Key:
JYHGZHPGIQQNJP-UHFFFAOYSA-N
SMILES:
O=Cc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.089g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.326g/mol
Monoisotopic Mass:
280.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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