5-Chloro-2-thiophenecarboxylic acid
5-Chlorothiophene-2-carboxylic · 5-CHLORO-2-THIOPHENECARBOXYLIC ACID · Rivaroxaban CTCA Impurity · Rivaroxaban EP Impurity F · 5-chloro-2-thiophenecarboxylicaci · 5-Chlorothiophen-2-carboxylic acid · 2-Thiophenecarboxylic acid, 5-chloro- · NSC 14776
식별자 및 물리적 특성
| CAS No. | 24065-33-6 |
|---|---|
| 분자식 | C5H3ClO2S |
| 평균 분자량 | 162.59 g/mol |
| 단동위원소 질량 | 161.95422802 g/mol |
| SMILES | O=C(O)c1ccc(Cl)s1 |
| InChIKey | QZLSBOVWPHXCLT-UHFFFAOYSA-N |
| PubChem CID | 95048 |
| ChEMBL | CHEMBL4280438 |
| EC No. | 480-060-6 |
| DTXSID | DTXSID10178800 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 65.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 128 |
| 의약품 | Pharmaceuticals -> Metabolite of Rivaroxaban |
| 녹는점 | 154-158 °C(lit.) |
| 끓는 점 | 287.0±20.0 °C(Predicted) |
| 밀도 | 1.466 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 3.32±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 크림색 |
| BRN | 118361 |
| InChI | InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) |
| InChIKey | QZLSBOVWPHXCLT-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)SC(Cl)=CC=1 |
| NIST | 5-Chloro-2-thiophenecarboxylic acid(24065-33-6) |
화학적 성질
White to light yellow crystal powder
안전 및 규제
| GHS 분류 | WarningH315 (20.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8824 |
| Hazard Classes and Categories | Acute Tox. 4 (50%)Skin Irrit. 2 (20.8%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | XM8400000 |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 36-43-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANTAcute Tox. 4 OralEye Dam. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
5-Chlorothiophene-2-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as a ligand to synthesise the New Mono and Binuclear Ruthenium(II) Complexes[1].
용도
5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones