AG001RFH

159847-71-9 | Benzoic acid, 3-amino-4-cyano-

AG001RFH

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CAS Number	159847-71-9
Catalog Number	AG001RFH(AGN-PC-0WAMGB)
Chemical Name	Benzoic acid, 3-amino-4-cyano-
IUPAC Name	3-amino-4-cyanobenzoic acid
InChI	InChI=1S/C8H6N2O2/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3H,10H2,(H,11,12)
InChI Key	VEDDRDQNFWIJHM-UHFFFAOYSA-N
MDL Number	MFCD20640420
Molecular Formula	C8H6N2O2
Molecular Weight	162.1454
SMILES	O=C(O)C1=CC=C(C#N)C(N)=C1
Synonyms	3-amino-4-cyanobenzoic acid, 159847-71-9, Benzoic acid, 3-amino-4-cyano-, 3-amino-4-cyano-benzoic Acid, SCHEMBL2858854, VEDDRDQNFWIJHM-UHFFFAOYSA-N, ZINC38433886, AKOS027252239, AK200894, DS-10242, CS-0060338, CID10261390, 156001-49-9,

Complexity	231
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	162.042927g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	162.15g/mol
Monoisotopic Mass	162.042927g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	87.1Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

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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