AG001TGT

1628431-65-1 | Benzoic acid, 4-amino-2-cyano-, methyl ester

AG001TGT

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CAS Number	1628431-65-1
Catalog Number	AG001TGT(AGN-PC-09RZW0)
Chemical Name	Benzoic acid, 4-amino-2-cyano-, methyl ester
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
MDL Number	MFCD28291983
Molecular Formula	C9H8N2O2
Molecular Weight	176.1720
SMILES	O=C(OC)C1=CC=C(N)C=C1C#N
Synonyms	METHYL 4-AMINO-2-CYANOBENZOATE, 1628431-65-1, SCHEMBL16049537, NUXNORSXWRMRPH-UHFFFAOYSA-N, MFCD28291983, ZINC199822681, AK342530, AS-46332, Benzoic acid, 4-amino-2-cyano-, methyl ester,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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