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Molecule
3,4-Dichloro-5-Isothiazolecarboxylic Acid
CAS: 18480-53-0 · C4HCl2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18480-53-0
- Molecular Formula
- C4HCl2NO2S
- Molecular Mass
- 198.03 g/mol
Identifiers
CAS Registry Number
18480-53-0
SMILES
O=C(O)c1snc(Cl)c1Cl
InChI Key
HQZKNCJWLIWCSV-UHFFFAOYSA-N
InChI
InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)
Names and Synonyms
- 3,4-Dichloro-5-Isothiazolecarboxylic Acid Systematic Name
- 5-Isothiazolecarboxylic acid, 3,4-dichloro- Synonym
- 3,4-Dichloro-5-isothiazolecarboxylic acid Synonym
- TD 1123 Synonym
- Pennwalt TD 1123 Synonym
- 3,4-Dichloro-5-carboxyisothiazole Synonym
- 3,4-Dichloroisothiazol-5-carboxylic acid Synonym
- 3,4-Dichloroisothiazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.03 g/mol | CAS Common Chemistry |
| 271.668 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SN=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HQZKNCJWLIWCSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-179.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3,4-Dichloro-5-isothiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 2.1481 | RDKit |
| Molar Refractivity | 39.0933 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.910504632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 198.03 g/mol. Edit any field — others recompute live.
