AG001QFG

15903-66-9 | 3-Methylisothiazole-4-carboxylic acid

AG001QFG

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CAS Number	15903-66-9
Catalog Number	AG001QFG(AGN-PC-0JTDKI)
Chemical Name	3-Methylisothiazole-4-carboxylic acid
IUPAC Name	3-methyl-1,2-thiazole-4-carboxylic acid
InChI	InChI=1S/C5H5NO2S/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChI Key	BOTUFHIAKJCIPY-UHFFFAOYSA-N
MDL Number	MFCD00030523
Molecular Formula	C5H5NO2S
Molecular Weight	143.1637
SMILES	CC1=NSC=C1C(O)=O
Synonyms	3-METHYLISOTHIAZOLE-4-CARBOXYLIC ACID, 15903-66-9, 3-methyl-1,2-thiazole-4-carboxylic acid, 3-Methyl-isothiazole-4-carboxylic acid, 3-Methyl-4-isothiazolecarboxylic acid, 4-Isothiazolecarboxylic acid, 3-methyl-, BOTUFHIAKJCIPY-UHFFFAOYSA-N, 4-Isothiazolecarboxylicacid, 3-methyl-, AC1LBTFA, SCHEMBL3870892, CTK0H2002, DTXSID40343281, KS-00003H3C, ANW-74171, MFCD00030523, SBB086287, ZINC20441948, AKOS006375436, AS-5568, MCULE-5398893110, NE10879, RP01357, 3-Methyl-4-isothiazolecarboxylic acid #, AJ-77623, TR-006717, 4CH-021984, CS-0061411, FT-0682803, ST24042351, Y7681, A809995, I09-0169, W-205834, Z1575143745, C5H5NO2S, CID588692,

Complexity	128
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	143.004g/mol
Formal Charge	0
Heavy Atom Count	9
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	143.16g/mol
Monoisotopic Mass	143.004g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number