chempirical

3,4-Dichloro-5-isothiazolecarboxylic acid

C4HCl2NO2SCAS 18480-53-0198.02 g/mol

Open in Covalent MOL file
OHOSNClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C4HCl2NO2S
Molar mass
198.02 g/mol
Exact mass
196.9105 Da
Melting point
179–179.5 °C
logP
2.15Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
18480-53-0
SMILES
O=C(O)c1snc(Cl)c1Cl
InChIKey
HQZKNCJWLIWCSV-UHFFFAOYSA-N
InChI
InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 5-Isothiazolecarboxylic acid, 3,4-dichloro-
  • TD 1123
  • Pennwalt TD 1123
  • 3,4-Dichloro-5-carboxyisothiazole
  • 3,4-Dichloroisothiazol-5-carboxylic acid
  • 3,4-Dichloroisothiazole-5-carboxylic acid

Work with 3,4-Dichloro-5-isothiazolecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorthal2136-79-043 % similar Tetrachlorophthalic acid632-58-642 % similar Picloram1918-02-141 % similar 3-Chlorobenzo[B]thiophene-2-carboxylic acid21211-22-340 % similar 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid18212-21-038 % similar 3,4,5-Trichlorobenzoic acid51-39-836 % similar 2-Chloronicotinic acid2942-59-836 % similar 2,6-Dichloronicotinic acid38496-18-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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