Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
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
식별자 및 물리적 특성
| CAS No. | 127892-62-0 |
|---|---|
| 분자식 | C7H9ClN2O2 |
| 평균 분자량 | 188.61 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 55.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 188 |
| 녹는점 | 164 °C |
| 끓는 점 | 339.5±42.0 °C(Predicted) |
| 밀도 | 1.40±0.1 g/cm3(Predicted) |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2-8°C |
| 용해도 | 클로로포름(약간 용해됨, 가열), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 1.90±0.38(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| 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 |
안전 및 규제
| GHS 분류 | 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%) |
| 관세 코드 | 2933.19.9000 |
용도
용도
4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-formic Acid is a useful reagent for the synthesis of anti-microbial compounds.