Home Other Building Blocks Benzoic acid, 5-cyano-2-methyl-

Benzoic acid, 5-cyano-2-methyl-

CAS No.:
1975-54-8
Catalog Number:
AG002AUH
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
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Product Description
Catalog Number:
AG002AUH
Chemical Name:
Benzoic acid, 5-cyano-2-methyl-
CAS Number:
1975-54-8
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD13189533
IUPAC Name:
5-cyano-2-methylbenzoic acid
InChI:
InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4H,1H3,(H,11,12)
InChI Key:
QIKGGLBHJBTYMP-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)C(=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:
1.5  
Properties