AG00CIQU

3356-94-3 | 4-​Isoxazolecarboxylic acid, 5-​chloro-​3-​methyl-​, ethyl ester

AG00CIQU

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CAS Number	3356-94-3
Catalog Number	AG00CIQU(AGN-PC-0NKB4G)
Chemical Name	4-​Isoxazolecarboxylic acid, 5-​chloro-​3-​methyl-​, ethyl ester
IUPAC Name	ethyl 5-chloro-3-methyl-1,2-oxazole-4-carboxylate
InChI	InChI=1S/C7H8ClNO3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3H2,1-2H3
InChI Key	UGTFATLKCZMRGT-UHFFFAOYSA-N
MDL Number	MFCD11557159
Molecular Formula	C7H8ClNO3
Molecular Weight	189.5963
SMILES	C(=O)(OCC)c1c(C)noc1Cl
Synonyms	3356-94-3, Ethyl 5-chloro-3-methylisoxazole-4-carboxylate, Ethyl5-chloro-3-methyl-isoxazole-4-carboxylate, ethyl 5-chloro-3-methyl-1,2-oxazole-4-carboxylate, Ethyl 5-chloro-3-methyl-isoxazole-4-carboxylate, AK-29176, SCHEMBL20027632, CTK4H0892, DTXSID60510054, KS-00000HH2, ANW-50050, FCH833610, MFCD11557159, ZINC26506555, AKOS006239505, ACM3356943, GS-4169, RP24929, AJ-82475, BR-29176, CJ-17484, AB0024283, AX8158780, DB-068860, ST2413033, TR-036523, 4CH-008072, FT-0647068, W5522, S-6719, J-521126, 4-Isoxazolecarboxylic acid, 5-chloro-3-methyl-, ethyl ester, C7H8ClNO3,

Complexity	176
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	189.019g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	189.595g/mol
Monoisotopic Mass	189.019g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	52.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H226-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 1993

Certificate of Analysis

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