Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
AKOS 92615 · methyl tetrahydro-4-oxo-3-thenoate · 4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE · 4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENONE · 3-Carbomethoxytetrahydrothiophene-4-one · METHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATE · METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE · Methyl-4-Oxo-Tetrahydro Thiphene-3-Carboxylate
식별자 및 물리적 특성
| CAS No. | 22097-90-1 |
|---|---|
| 분자식 | C6H8O3S |
| 평균 분자량 | 160.19 g/mol |
| 단동위원소 질량 | 160.01941512 g/mol |
| SMILES | COC(=O)C1CSCC1=O |
| InChIKey | LEAKUJFYXNILRB-UHFFFAOYSA-N |
| PubChem CID | 98424 |
| EC No. | 220-256-9 |
| DTXSID | DTXSID40863010 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 68.7 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 166 |
| 녹는점 | 37-38 °C |
| 끓는 점 | 95 °C |
| 밀도 | 1.309±0.06 g/cm3(Predicted) |
| 저장 조건 | 2-8°C(protect from light) |
| 용해도 | 클로로포름에 용해됨 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 10.52±0.20(Predicted) |
| 색상 | 연노랑 |
| InChI | InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3 |
| InChIKey | LEAKUJFYXNILRB-UHFFFAOYSA-N |
| SMILES | C1SCC(=O)C1C(OC)=O |
| EPA | 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (2689-68-1) |
화학적 성질
White solid
안전 및 규제
| GHS 분류 | WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | IRRITANT |
용도
용도
Methyl 4-oxotetrahydrothiophene-3-carboxylate is used in the preparation of a new class of neuroleptic agents.