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4-エチニルベンゾニトリル
4-エチニルベンゾニトリル · 4-Cyanophenylacetylene · 4-Ethynylbenzonitrile 97% · (4-Cyanophenyl)ethyne · 1-Cyano-4-ethynylbenzene · Benzonitrile, 4-ethynyl- · 4-ETHYNYLBENZONITRILE 97 · Benzonitrile, 4-ethynyl- (9CI)
識別子と物理属性
| CAS No. | 3032-92-6 |
|---|---|
| 分子式 | C9H5N |
| 平均分子量 | 127.14 g/mol |
| 単同位体質量 | 127.04219916 g/mol |
| SMILES | C#Cc1ccc(C#N)cc1 |
| InChIKey | LAGNMUUUMQJXBF-UHFFFAOYSA-N |
| PubChem CID | 4547245 |
| EC No. | 628-502-0 |
| DTXSID | DTXSID20404122 |
| 現地名 | 4-エチニルベンゾニトリル |
化学・物理的性質
| XLogP | 1.9 |
|---|---|
| 極性表面積 | 23.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 191 |
| 融点 | 156-160 °C(lit.) |
| 沸点 | 230.2±23.0 °C(Predicted) |
| 密度 | 1.037 g/mL at 25 °C(lit.) |
| 引火点 | >110 °C |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 外観・状態 | 個体 |
| 色 | ペールイエロー |
| 溶解度 | 水にわずかに溶ける。 |
| InChI | 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H |
| InChIKey | LAGNMUUUMQJXBF-UHFFFAOYSA-N |
| SMILES | C#Cc1ccc(cc1)C#N |
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 40 reports by companies from 3 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 |
| 税関コード | 2926907090 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.
一般的な説明
The water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.