3,4-Dichloro-5-isothiazolecarboxylic acid

HCID 49837

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Basic information

CAS: 18480-53-0
Standard SMILES: O=C(O)c1snc(Cl)c1Cl
InChIKey: HQZKNCJWLIWCSV-UHFFFAOYSA-N
Molecular formula: C4HCl2NO2S
Average molar mass: 198.03 g/mol
Monoisotopic mass: 196.91050463

Overview

RN given refers to parent acid; RN in Chemline for K salt: 67403-00-3

Names & identifiers

Preferred name: 3,4-Dichloro-5-isothiazolecarboxylic acid
IUPAC: 3,4-dichloro-1,2-thiazole-5-carboxylic acid
English name: 3,4-Dichloroisothiazole-5-carboxylic acid
Molecular formula: C4HCl2NO2S
Molecular weight: 198.03

Names & synonyms

18480-53-03,4-Dichloro-5-isothiazolecarboxylic acid5-Isothiazolecarboxylic acid, 3,4-dichloro-3,4-Dichloro-5-isothiazolecarboxylateDTXSID70414671C7254T4E6DTXCID5021467RefChem:485896619-518-93,4-Dichloroisothiazole-5-carboxylic acid5-Isothiazolecarboxylicacid, 3,4-dichloro-3,4-dichloro-1,2-thiazole-5-carboxylic acid

Show more names

IsotianilIsotianil internate 15-Isothiazolecarboxylic acid, 3,4dichloro3,4-DICHLORO-5-ISOTHIAZOLE-3-CARBOXYLIC ACID

3,4-dichloro-5-carboxyisothiazoleMFCD037892323,4-DICHLORO-5-ISOTHIAZOLE CARBOXYLIC ACIDdichloro-1,2-thiazole-5-carboxylic acid3,4-dichloro-isothiazole-5-carboxylic acidUNII-1C7254T4E6EC 619-518-9SCHEMBL1170450

Database identifiers

CAS: 18480-53-0
PubChem CID: 49837
DTXSID: DTXSID7041467
ChEMBL: CHEMBL3183876
UNII: 1C7254T4E6
EC Number: 619-518-9

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 156

Experimental & physicochemical properties

LogP1.44

Physicochemical properties

Melting point: 175 · 175-177°C
Boiling point: 205.9 · 205.9±40.0 °C(Predicted)
Density: 1.824 · 1.824
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: 0.74 · 0.74±0.28(Predicted)
color: Off white
InChI: InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
InChIKey: HQZKNCJWLIWCSV-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=C(Cl)C(Cl)=N1
FDA UNII: 1 C7254T4E6 · 1C7254T4E6
EPA Substance Registry System: 3 · 3,4-Dichloro-5-isothiazolecarboxylic acid (18480-53-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2934100080 · 2934100080
REACH Registrations: Active