AG001RFF

159847-80-0 | Benzoic acid, 4-amino-3-cyano-, methyl ester

AG001RFF

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CAS Number	159847-80-0
Catalog Number	AG001RFF(AGN-PC-0N4IQZ)
Chemical Name	Benzoic acid, 4-amino-3-cyano-, methyl ester
IUPAC Name	methyl 4-amino-3-cyanobenzoate
InChI	InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,11H2,1H3
InChI Key	QSPXZVQTLYMWEU-UHFFFAOYSA-N
MDL Number	MFCD16038776
Molecular Formula	C9H8N2O2
Molecular Weight	176.1720
SMILES	O=C(OC)C1=CC=C(N)C(C#N)=C1
Synonyms	METHYL 4-AMINO-3-CYANOBENZOATE, 159847-80-0, Benzoic acid, 4-amino-3-cyano-, methyl ester, BEN641, SCHEMBL3446199, DTXSID40439911, QSPXZVQTLYMWEU-UHFFFAOYSA-N, CL9167, MFCD16038776, ZINC38865424, AKOS022189498, DS-9244, KS-00000S78, 3-Cyano-4-aminobenzoic acid methyl ester, AJ-97011, AK149953, 4-Amino-3-cyano-benzoic acid methyl ester, CS-0043714, Methyl 4-amino-3-cyano-benzoate, 3-Bromoimidazo[1,2-c]pyrimidine, CID10442220, 4-amino-3-cyanoBenzoic acid methyl ester, 1289007-18-6,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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