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1261879-56-4 | Benzoic acid, 2-cyano-4-hydroxy-, methyl ester
CAS No: 1261879-56-4 Catalog No: AG000S37 MDL No:MFCD18399069
Product Description
Catalog Number:
AG000S37
Chemical Name:
Benzoic acid, 2-cyano-4-hydroxy-, methyl ester
CAS Number:
1261879-56-4
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD18399069
IUPAC Name:
methyl 2-cyano-4-hydroxybenzoate
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4,11H,1H3
InChI Key:
XUIBYHNQAAPVKS-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1C#N)O
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:
1.1
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