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1261759-00-5 | Benzeneacetic acid, 3-cyano-4-methyl-
CAS No: 1261759-00-5 Catalog No: AG000RZP MDL No:MFCD18394402
Product Description
Catalog Number:
AG000RZP
Chemical Name:
Benzeneacetic acid, 3-cyano-4-methyl-
CAS Number:
1261759-00-5
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
MDL Number:
MFCD18394402
IUPAC Name:
2-(3-cyano-4-methylphenyl)acetic acid
InChI:
InChI=1S/C10H9NO2/c1-7-2-3-8(5-10(12)13)4-9(7)6-11/h2-4H,5H2,1H3,(H,12,13)
InChI Key:
ZLVBHMSEUMMMNB-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1C)CC(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.187g/mol
Monoisotopic Mass:
175.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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