4-シアノフェニル酢酸
4-シアノフェニル酢酸 · 2-(4-シアノフェニル)酢酸 · 4-シアノベンゼン酢酸 · P-シアノフェニル酢酸 · 2-(4-CYANOPHENYL)ACETIC ACID · 4-Cyanophenylacetic acid · 4-Cyanobenzeneacetic acid · 4-Cyanophenylacetic acid 97%
識別子と物理属性
| CAS No. | 5462-71-5 |
|---|---|
| 分子式 | C9H7NO2 |
| 平均分子量 | 161.16 g/mol |
| 単同位体質量 | 161.04767846 g/mol |
| SMILES | N#Cc1ccc(CC(=O)O)cc1 |
| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
| PubChem CID | 79587 |
| EC No. | 226-753-7 |
| DTXSID | DTXSID00203054 |
| 現地名 | 4-シアノフェニル酢酸 |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 61.1 |
| 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 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 208 |
| 融点 | 150-154 °C(lit.) |
| 沸点 | 355.2±25.0 °C(Predicted) |
| 密度 | 1.26±0.1 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | CHCl3、THF、ジオキサンに可溶。 |
| pKa（酸解離定数） | 3.93±0.10(Predicted) |
| 外観・状態 | 粉 |
| 色 | 白色～薄茶色 |
| InChI | InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12) |
| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(C#N)C=C1 |
化学的特性
Off-white crystals
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 75 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN3439 |
| 税関コード | 29269090 |
| 危険文句（R） | 22-36/38 |
| 危険表示 | Xn |
| 安全措置（S） | 26 |
| 危険等級 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.