HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 12371909Generated: November 4, 2026
5-Chloro-3-methyl-1,2-thiazole-4-carboxylic acid
5-Chloro-3-methylisothiazole-4-carboxylic acid · 4-Isothiazolecarboxylic acid, 5-chloro-3-methyl-
https://huagongshe.com/en/chemical/12371909
Identifiers & Physical Properties
| CAS No. | 22131-56-2 |
|---|
| Molecular formula | C5H4ClNO2S |
|---|
| Average molar mass | 177.61 g/mol |
|---|
| Monoisotopic mass | 176.9651272 g/mol |
|---|
| SMILES | Cc1nsc(Cl)c1C(=O)O |
|---|
| InChIKey | PZCNDQRCYHJSTL-UHFFFAOYSA-N |
|---|
| PubChem CID | 12371909 |
|---|
| DTXSID | DTXSID00494889 |
|---|
Chemical & Physical Properties
| XLogP | 1.9 |
|---|
| Topological polar surface area | 78.4 |
|---|
| Hydrogen bond donors | 1 |
|---|
| Hydrogen bond acceptors | 4 |
|---|
| Rotatable bonds | 1 |
|---|
| Heavy atoms | 10 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 155 |
|---|
| Melting point | 205.0-206.5 °C |
|---|
| Boiling point | 198.9±40.0 °C(Predicted) |
|---|
| Density | 1.573±0.06 g/cm3(Predicted) |
|---|
| Storage conditions | Storage temp. 2-8°C |
|---|
| pKa (acidity coefficient) | 0.53±0.32(Predicted) |
|---|
| Appearance | Light yellow to brown Solid |
|---|
| GHS pictogram | GHS07 |
|---|
| Signal word | Warning |
|---|
| GHS hazard statements | H302-H315-H319-H335 |
|---|
| GHS precautionary statements | P280-P305+P351+P338 |
|---|
Safety & Regulations
| Signal word | Warning |
|---|
| GHS pictogram | GHS07 |
|---|
| GHS hazard statements | H302-H315-H319-H335 |
|---|
| GHS precautionary statements | P280-P305+P351+P338 |
|---|
