Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-티오펜카복실산
2-티오펜카복실산 · THIOPHENE-2-CARBOXYLIC ACID · thiophene-2-carboxylate · 2-THENOIC ACID · 2-TCA · THENOIC ACID · AKOS B022791 · 2-Thenoesure
식별자 및 물리적 특성
| CAS No. | 527-72-0 |
|---|---|
| 분자식 | C5H4O2S |
| 평균 분자량 | 128.15 g/mol |
| 단동위원소 질량 | 127.99320037 g/mol |
| SMILES | O=C(O)c1cccs1 |
| InChIKey | QERYCTSHXKAMIS-UHFFFAOYSA-N |
| PubChem CID | 10700 |
| ChEMBL | CHEMBL1222314 |
| ChEBI | CHEBI:71241 |
| EC No. | 208-423-4 |
| DTXSID | DTXSID2060177 |
| 현지명 | 2-티오펜카복실산 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 65.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 103 |
| 물질 분류 | Other Classes -> Organic Acids |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 1.57 |
| 증기압 | 0.0078 [mmHg] |
| Physical Description | Solid[Merck Index] Off-white powder[Alfa Aesar MSDS] |
| 녹는점 | 125-127 °C(lit.) |
| 끓는 점 | 260 °C(lit.) |
| 밀도 | 1.42 |
| 굴절률 | 1.5160 (estimate) |
| 인화점 | 259-261°C |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 아세톤(약간 용해됨), 클로로포름(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 3.49(at 25℃) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 80g/L(20℃) |
| Merck | 14,9354 |
| BRN | 110150 |
| InChI | 1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) |
| InChIKey | QERYCTSHXKAMIS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cccs1 |
| LogP(분배 계수) | 1.570 |
| NIST | 2-Thiophenecarboxylic acid(527-72-0) |
| EPA | 2-Thiophenecarboxylic acid (527-72-0) |
화학적 성질
The substance is a light yellow crystal powder. It dissolves in hot water, ethanol, and ether, and is only slightly soluble in chloroform.
안전 및 규제
| GHS 분류 | WarningH302 (11.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Thiophenecarboxylic acidStatus: Active Update: 02-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/204412-Thiophenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intravenous LD50 (mouse) = 1,670 mg/kg[RTECS] An irritantHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (11.5%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XM8330200 |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Thenoic Acid, is a sulfur-containing heterocyclic compound, used in the synthesis of pharmaceutical and biologically active compounds. It is also shown to be utilized by presumptive Rhodococcus bacterium in soil, as a sole source of carbon.
제조 및 합성 방법
생산 방법
Thiophene 2-Carboxylic Acid, T2CA, is prepared via oxidation of 2-acetylthiophene using hypochlorite, because oxidation of alkylthiophenes leads to general breakdown of the thiophene ring.