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18908-55-9 | Benzoic acid, 3-(cyanophenylmethyl)-
CAS No: 18908-55-9 Catalog No: AG002HU7 MDL No:
Product Description
Catalog Number:
AG002HU7
Chemical Name:
Benzoic acid, 3-(cyanophenylmethyl)-
CAS Number:
18908-55-9
Molecular Formula:
C15H11NO2
Molecular Weight:
237.2533
IUPAC Name:
3-[cyano(phenyl)methyl]benzoic acid
InChI:
InChI=1S/C15H11NO2/c16-10-14(11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,14H,(H,17,18)
InChI Key:
XLWVORUWUYSALI-UHFFFAOYSA-N
SMILES:
N#CC(c1cccc(c1)C(=O)O)c1ccccc1
NSC Number:
113998
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.258g/mol
Monoisotopic Mass:
237.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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