3-チオフェンカルボン酸
3-テノイル酸 · チオフェン-3-カルボン酸 · 3-チオフェンカルボン酸 · 3-チオフェン酸 · 3-テノ酸 · 3‐チオフェンカルボン酸 · b-チオフェン酸 · THIOPHENE-3-CARBOXYLIC ACID
識別子と物理属性
| CAS No. | 88-13-1 |
|---|---|
| 分子式 | C5H4O2S |
| 平均分子量 | 128.15 g/mol |
| 単同位体質量 | 127.99320037 g/mol |
| SMILES | O=C(O)c1ccsc1 |
| InChIKey | YNVOMSDITJMNET-UHFFFAOYSA-N |
| PubChem CID | 6918 |
| ChEMBL | CHEMBL164585 |
| EC No. | 201-802-5 |
| DTXSID | DTXSID40236745 |
| 現地名 | 3-チオフェンカルボン酸 |
化学・物理的性質
| XLogP | 1.5 |
|---|---|
| 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 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 103 |
| SpringerMaterials Properties | Chemical shift |
| 融点 | 136-141 °C (lit.) |
| 沸点 | 260°C (estimate) |
| 密度 | 1.305 (estimate) |
| 屈折率 | 1.5160 (estimate) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | 水：可溶0.2g/10mL、透明～ほぼ透明、無色～微黄褐色4.3g/L(25℃) |
| 外観・状態 | 結晶性粉末 |
| pKa（酸解離定数） | 4.1(at 25℃) |
| 色 | 白色～やや黄色 |
| Merck | 14,9279 |
| BRN | 1994 |
| InChI | InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) |
| InChIKey | YNVOMSDITJMNET-UHFFFAOYSA-N |
| SMILES | C1SC=CC=1C(O)=O |
| CAS データベース | 88-13-1(CAS DataBase Reference) |
化学的特性
white to light yellow crystal powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | XM8330300 |
| 税関コード | 29349990 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 22-24/25-37/39-26-36 |
| 危険等級 | IRRITANT |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
3-Thiophenezoic acid is a polymer monomer that can be used to synthesise thiophene derivative polymers, such as the poly(3-thiophene benzoic acid) (PTPA), the copolymer of 3-bromothiophene (BTP) and 3-thiophenezoic acid (TPA). These compounds are an important class of conductive polymers, typically exhibiting favourable electrochemical activity, environmental stability, and ease of processing.
使用
3-Thiophenecarboxylic Acid was used as a lading compound for the development of a clinic useful D-amino acid inhibitor and have the potential to sever as active site proves to elucidate the structure-function relationships of D-amino acids.
一般的な説明
Mechanism of photopolymerization of 3-thiophenecarboxylic acid catalyzed by potassium dichromate has been reported.