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159847-82-2 | Benzoic acid, 3-amino-4-cyano-, methyl ester
CAS No: 159847-82-2 Catalog No: AG001RFD MDL No:
Product Description
Catalog Number:
AG001RFD
Chemical Name:
Benzoic acid, 3-amino-4-cyano-, methyl ester
CAS Number:
159847-82-2
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
IUPAC Name:
methyl 3-amino-4-cyanobenzoate
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,11H2,1H3
InChI Key:
DTIYYWNOEAWKNZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)N)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:
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:
1.4
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