200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 1195306-28-5
1195306-28-5 | Benzoic acid, 2-cyano-4-methyl-
CAS No: 1195306-28-5 Catalog No: AG000IXE MDL No:
Product Description
Catalog Number:
AG000IXE
Chemical Name:
Benzoic acid, 2-cyano-4-methyl-
CAS Number:
1195306-28-5
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
IUPAC Name:
2-cyano-4-methylbenzoic acid
InChI:
InChI=1S/C9H7NO2/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4H,1H3,(H,11,12)
InChI Key:
ZJXLLTBXLQBNQF-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)ccc1C(=O)O
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:
2.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.