4-Chloro-5-Isothiazolecarboxylic Acid - CAS 88982-87-0

Name: 4-Chloro-5-Isothiazolecarboxylic Acid
Brand: BOC Sciences
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Catalog:	BB055553
Product Name:	4-Chloro-5-Isothiazolecarboxylic Acid
CAS:	88982-87-0
Synonyms:	4-chloroisothiazole-5-carboxylic acid; 4-Chloro-isothiazole-5-carboxylic acid; 4-Chloro-1,2-thiazole-5-carboxylic acid; 4-Chloro-5-Isothiazolecarboxylic Acid; 4-CHLORO-5-ISOTHIAZOLE CARBOXYLIC ACID; 5-Isothiazolecarboxylic acid, 4-chloro-

Technical Data

IUPAC Name:	4-chloro-1,2-thiazole-5-carboxylic acid
Description:	4-Chloro-5-Isothiazolecarboxylic Acid, is used in the synthesis of Isothiazoles with butyl-lithium, which are useful compounds in organic synthesis. They can react normally to give acids, aldehydes, and alkyl and halegeno- derivatives.
Molecular Weight:	163.58
Molecular Formula:	C4H2ClNO2S
Canonical SMILES:	C1=NSC(=C1Cl)C(=O)O
InChI:	InChI=1S/C4H2ClNO2S/c5-2-1-6-9-3(2)4(7)8/h1H,(H,7,8)
InChI Key:	ATQDAONQAQHTEM-UHFFFAOYSA-N
References:	Caton, M. P. L., et al. Org. Reactions, 6, 352 (1951).

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.9494772
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.9494772
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5