5-メチル-2-チオフェンカルボン酸
5-メチル-2-チオフェンカルボン酸 · 5-メチル-2-テノ酸 · 5-メチルチオフェン-2-カルボン酸 · 5‐メチル‐2‐チオフェンカルボン酸 · 5-METHYLTHIOPHENE-2-CARBOXYLIC ACID · 2-Thiophenecarboxylic acid, 5-methyl- · AKOS B000091 · TIMTEC-BB SBB004146
識別子と物理属性
| CAS No. | 1918-79-2 |
|---|---|
| 分子式 | C6H6O2S |
| 平均分子量 | 142.18 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 5-メチル-2-チオフェンカルボン酸 |
化学・物理的性質
| XLogP | 1.9 |
|---|---|
| 極性表面積 | 65.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 124 |
| 融点 | 135-138 °C(lit.) |
| 沸点 | 229.75°C (rough estimate) |
| 密度 | 1.365 (estimate) |
| 屈折率 | 1.5300 (estimate) |
| 貯蔵条件 | 2-8°C(protect from light) |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 3.71±0.10(Predicted) |
| 色 | クリア |
| 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 |
| CAS データベース | 1918-79-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2) |
化学的特性
BEIGE CRYSTALLINE POWDER
安全性と法規制
| GHS 分類 | 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%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29309090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 22-24/25 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 13 - Non Combustible Solids |
用途
用途
有機合成原料。
使用
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].