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1261758-80-8 | Benzoic acid, 2-cyano-5-methyl-
CAS No: 1261758-80-8 Catalog No: AG000RZR MDL No:MFCD18394325
Product Description
Catalog Number:
AG000RZR
Chemical Name:
Benzoic acid, 2-cyano-5-methyl-
CAS Number:
1261758-80-8
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD18394325
IUPAC Name:
2-cyano-5-methylbenzoic acid
InChI:
InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,1H3,(H,11,12)
InChI Key:
OCAHEQHAKMABCT-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C(=O)O)C
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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