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1628431-65-1 | Benzoic acid, 4-amino-2-cyano-, methyl ester
CAS No: 1628431-65-1 Catalog No: AG001TGT MDL No:MFCD28291983
Product Description
Catalog Number:
AG001TGT
Chemical Name:
Benzoic acid, 4-amino-2-cyano-, methyl ester
CAS Number:
1628431-65-1
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
MDL Number:
MFCD28291983
IUPAC Name:
methyl 4-amino-2-cyanobenzoate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,11H2,1H3
InChI Key:
NUXNORSXWRMRPH-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1C#N)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:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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