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203201-45-0 | Benzoic acid, 2-cyano-6-hydroxy-, methyl ester
CAS No: 203201-45-0 Catalog No: AG0028QD MDL No:
Product Description
Catalog Number:
AG0028QD
Chemical Name:
Benzoic acid, 2-cyano-6-hydroxy-, methyl ester
CAS Number:
203201-45-0
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
IUPAC Name:
methyl 2-cyano-6-hydroxybenzoate
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4,11H,1H3
InChI Key:
IPFVMQPFGHSMFL-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(O)cccc1C#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:
1.7
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