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1261674-68-3 | Benzoic acid, 2-cyano-6-methoxy-
CAS No: 1261674-68-3 Catalog No: AG000RXB MDL No:
Product Description
Catalog Number:
AG000RXB
Chemical Name:
Benzoic acid, 2-cyano-6-methoxy-
CAS Number:
1261674-68-3
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
IUPAC Name:
2-cyano-6-methoxybenzoic acid
InChI:
InChI=1S/C9H7NO3/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4H,1H3,(H,11,12)
InChI Key:
NQHVHWCYMNSQJU-UHFFFAOYSA-N
SMILES:
COc1cccc(c1C(=O)O)C#N
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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