HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
4-chloro-3-Ethyl-1-methyl-1H-Pyrazole-5- carboxylic · 4-chloro-5-ethyl-2-methyl-3-pyrazolecarboxylic acid · 1-Methyl-3-ethyl-4-chloro-5-pyrazole carboxylic acid · 4-CHLORO-3-ETHYL-1-METHYL PYRAZOLE-5-CARBOXYLIC ACID · 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylicaci · 4-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID · 1H-Pyrazole-5-carboxylic acid, 4-chloro-3-ethyl-1-Methyl- · Ethyl 4-chloro-5-ethyl-1-methyl- 1H-pyrazole-3-carboxylic acid
Identifiers & Physical Properties
| CAS No. | 127892-62-0 |
|---|---|
| Molecular formula | C7H9ClN2O2 |
| Average molar mass | 188.61 g/mol |
| Monoisotopic mass | 188.0352552 g/mol |
| SMILES | CCc1nn(C)c(C(=O)O)c1Cl |
| InChIKey | NXAIFVHVBHMNJS-UHFFFAOYSA-N |
| PubChem CID | 14770682 |
| EC No. | 836-047-6 |
| DTXSID | DTXSID60563848 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 55.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 188 |
| Melting point | 164 °C |
| Boiling point | 339.5±42.0 °C(Predicted) |
| Density | 1.40±0.1 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | Chloroform (Slightly, Heated), Methanol (Slightly) |
| pKa (acidity coefficient) | 1.90±0.38(Predicted) |
| Physical state | Solid |
| Color | White to Off-White |
| InChI | InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(7(11)12)10(2)9-4/h3H2,1-2H3,(H,11,12) |
| InChIKey | NXAIFVHVBHMNJS-UHFFFAOYSA-N |
| SMILES | N1(C)C(C(O)=O)=C(Cl)C(CC)=N1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Customs code | 2933.19.9000 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (50%) |
| Customs code | 2933.19.9000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-formic Acid is a useful reagent for the synthesis of anti-microbial compounds.