AG003EVX

955-54-4 | 2-((4-Chlorophenyl)thio)nicotinic acid

AG003EVX

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CAS Number	955-54-4
Catalog Number	AG003EVX(AGN-PC-0JVI0B)
Chemical Name	2-((4-Chlorophenyl)thio)nicotinic acid
IUPAC Name	2-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
InChI	InChI=1S/C12H8ClNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChI Key	FPKVNUOJWZFDNZ-UHFFFAOYSA-N
MDL Number	MFCD00052117
Molecular Formula	C12H8ClNO2S
Molecular Weight	265.7154
SMILES	O=C(O)C1=C(SC2=CC=C(Cl)C=C2)N=CC=C1
Synonyms	955-54-4, 2-[(4-chlorophenyl)thio]nicotinic acid, TCMDC-123778, 2-(4-CHLOROPHENYLTHIO)NICOTINIC ACID, 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid, 2-((4-Chlorophenyl)thio)nicotinic acid, 2-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid, 2-(4-chlorophenylthio)pyridine-3-carboxylic acid, Maybridge1_001744, ACMC-20aope, AC1LDTJ7, AC1Q3RIW, MLS000760192, AC1Q72L0, CHEMBL586870, SCHEMBL7108755, CTK3I8598, HMS546H06, DTXSID40352378, HMS2689J15, ZINC131947, KS-000027ZD, ZX-AT021154, MFCD00052117, SBB028587, AKOS000215330, CCG-235058, MCULE-1086046255, MS-1351, OR21702, RP06412, AN-25489, SMR000368611, 2-[(4-chlorophenyl)sulfanyl]nicotinic acid, BC4124412, DB-011043, TR-029808, 2-(4-Chlorophenylthio)nicotinic acid, 98%, FT-0610813, ST50406946, Y4840, AB00604792-02, 2-(4-chlorophenylthio)-3-pyridine carboxylic acid, AE-641/05555035, 3-Pyridinecarboxylicacid,2-[(4-chlorophenyl)thio]-, J-507589, 3-Pyridinecarboxylicacid, 2-[(4-chlorophenyl)thio]-, I14-62366, Z57052857, 2-[(4-Chlorophenyl)sulphanyl]pyridine-3-carboxylic acid, C12H8ClNO2S, AR-1L5868, CID725043, 97-45-0,

Complexity	269
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	264.996g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	265.711g/mol
Monoisotopic Mass	264.996g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	75.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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