AG00086X

10271-85-9 | 5-ISOTHIAZOLECARBOXYLIC ACID

AG00086X

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CAS Number	10271-85-9
Catalog Number	AG00086X(AGN-PC-0LOCJ9)
Chemical Name	5-ISOTHIAZOLECARBOXYLIC ACID
IUPAC Name	1,2-thiazole-5-carboxylic acid
InChI	InChI=1S/C4H3NO2S/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
InChI Key	GGYXPOOZYZHPLB-UHFFFAOYSA-N
MDL Number	MFCD07369964
Molecular Formula	C4H3NO2S
Molecular Weight	129.1371
SMILES	OC(=O)C1=CC=NS1
Synonyms	Isothiazole-5-carboxylic acid, 10271-85-9, 5-isothiazolecarboxylic acid, 1,2-thiazole-5-carboxylic acid, Isothiazole-5-carboxylicacid, ZERO/004967, AC1NP9IZ, 5-Isothiazolecarboxylicacid, 5-isothiazole carboxylic acid, SCHEMBL108914, CTK0H4179, KS-00000KYH, DTXSID20409455, GGYXPOOZYZHPLB-UHFFFAOYSA-N, ACT02317, ZINC4344245, 0659AA, ANW-63054, MFCD07369964, SBB013118, STK661702, AKOS005531072, AB32452, ACN-045290, CS-W022767, MCULE-2138423832, AJ-50746, AK-94814, BC202175, DS-18006, isothiazole-5-carboxylic acid, AldrichCPR, SC-25295, ST091802, SY029089, DB-007593, TC-151799, C2384, FT-0687239, MFCD07369964 (95%), A-2434, A800607, W-200672, I14-40290, Z2106606171, A4139/0176438, C4H3NO2S, 4-[(2-hydroxyethyl)thio]benzoic acid, CID5200404, A13186,

Complexity	106
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	128.988g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	129.133g/mol
Monoisotopic Mass	128.988g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number