5-Methylthiophene-2-carboxylic acid
5-METHYLTHIOPHENE-2-CARBOXYLIC ACID · 2-Thiophenecarboxylic acid, 5-methyl- · AKOS B000091 · TIMTEC-BB SBB004146 · RARECHEM AL BE 0181 · 5-METHYL-2-THENOIC ACID · Rivaroxaban Impurity 51 · 2-Carboxy-5-methylthiophene
식별자 및 물리적 특성
| CAS No. | 1918-79-2 |
|---|---|
| 분자식 | C6H6O2S |
| 평균 분자량 | 142.18 g/mol |
| 단동위원소 질량 | 142.00885043 g/mol |
| SMILES | Cc1ccc(C(=O)O)s1 |
| InChIKey | VCNGNQLPFHVODE-UHFFFAOYSA-N |
| PubChem CID | 74713 |
| ChEMBL | CHEMBL4283897 |
| ChEBI | CHEBI:194847 |
| EC No. | 217-640-3 |
| DTXSID | DTXSID60172712 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 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 | 124 |
| 녹는점 | 135-138 °C(lit.) |
| 끓는 점 | 229.75°C (rough estimate) |
| 밀도 | 1.365 (estimate) |
| 굴절률 | 1.5300 (estimate) |
| 저장 조건 | 2-8°C(protect from light) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 3.71±0.10(Predicted) |
| 색상 | 투명한 |
| BRN | 113857 |
| InChI | InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) |
| InChIKey | VCNGNQLPFHVODE-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)SC(C)=CC=1 |
| NIST | 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2) |
화학적 성질
BEIGE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | WarningH302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (16.7%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 22-24/25 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].