AG002C65

199536-01-1 | Benzoic acid, 3-amino-5-cyano-, methyl ester

AG002C65

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CAS Number	199536-01-1
Catalog Number	AG002C65(AGN-PC-01LR3N)
Chemical Name	Benzoic acid, 3-amino-5-cyano-, methyl ester
IUPAC Name	methyl 3-amino-5-cyanobenzoate
InChI	InChI=1S/C9H8N2O2/c1-13-9(12)7-2-6(5-10)3-8(11)4-7/h2-4H,11H2,1H3
InChI Key	PEYGSXLYSVLVEL-UHFFFAOYSA-N
MDL Number	MFCD20260386
Molecular Formula	C9H8N2O2
Molecular Weight	176.1720
SMILES	O=C(OC)C1=CC(C#N)=CC(N)=C1
Synonyms	Methyl 3-amino-5-cyanobenzoate, 199536-01-1, 3-amino-5-cyano-benzoic acid methyl ester, Benzoic acid, 3-amino-5-cyano-, methyl ester, AK167095, SCHEMBL46408, CTK4E2814, DTXSID60590437, methyl 3-azanyl-5-cyano-benzoate, PEYGSXLYSVLVEL-UHFFFAOYSA-N, KS-00000NH1, FCH858088, MFCD08060133, ZINC15442943, AKOS006285711, DS-9220, Methyl 3 - amino - 5 - cyanobenzoate, 3-amino-5-cyanobenzoic acid methyl ester, AC-28504, ACM199536011, OR321011, SC-47461, RT-022999, 4CH-000302, FT-0760245, 3-AMINO-5-CYANO-BENZOICACIDMETHYLESTER, 3-amino-5-cyano-benzoic acid methyl ester >98%, A814105, J-012886, 3-AMINO-5-CYANOBENZOIC ACID, Benzoicacid,3-amino-5-cyano-,methylester, 3-Amino-5-cyano-benzoic acid methyl ester, 98% - 1G 1g,

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	1.2

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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