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156001-68-2 | Benzoic acid, 3-cyano-4-hydroxy-, methyl ester
CAS No: 156001-68-2 Catalog No: AG001OGJ MDL No:MFCD13248596
Product Description
Catalog Number:
AG001OGJ
Chemical Name:
Benzoic acid, 3-cyano-4-hydroxy-, methyl ester
CAS Number:
156001-68-2
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD13248596
IUPAC Name:
methyl 3-cyano-4-hydroxybenzoate
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4,11H,1H3
InChI Key:
AHPCEMBOTQXADD-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C#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:
1.7
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