4-ヨードベンゾトリフルオリド
4-ヨードベンゾトリフルオリド · 4-(トリフルオロメチル)-1-ヨードベンゼン · 1-(トリフルオロメチル)-4-ヨードベンゼン · 4-(トリフルオロメチル)フェニルヨージド · 4-ヨード-1-(トリフルオロメチル)ベンゼン · 4-トリフルオロメチル-1-ヨードベンゼン · 1-トリフルオロメチル-4-ヨードベンゼン · 1-ヨード-4-(トリフルオロメチル)ベンゼン
識別子と物理属性
| CAS No. | 455-13-0 |
|---|---|
| 分子式 | C7H4F3I |
| 平均分子量 | 272.01 g/mol |
| 単同位体質量 | 271.93098279 g/mol |
| SMILES | FC(F)(F)c1ccc(I)cc1 |
| InChIKey | SKGRFPGOGCHDPC-UHFFFAOYSA-N |
| PubChem CID | 67993 |
| EC No. | 207-234-4 |
| DTXSID | DTXSID0060012 |
| 現地名 | 4-ヨードベンゾトリフルオリド |
化学・物理的性質
| XLogP | 3.6 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 124 |
| 融点 | -8.33 °C (lit.) |
| 沸点 | 185-186 °C/745 mmHg (lit.) |
| 密度 | 1.851 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.516(lit.) |
| 引火点 | 156 °F |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 外観・状態 | 液体 |
| 色 | 澄んだ淡い黄色～黄色または赤色 |
| 比重 | 1.851 |
| 溶解度 | 水に不溶。 |
| BRN | 1944013 |
| InChI | 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H |
| InChIKey | UDHAWRUAECEBHC-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccc(I)cc1 |
| CAS データベース | 455-13-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0) |
| EPAの化学物質情報 | 4-Iodobenzotrifluoride (455-13-0) |
化学的特性
4-Iodobenzotrifluoride is a clear red to pink liquid with has the odor of halogenated benzene, is insoluble in water, and is miscible with benzene, toluene, ethanol, ether, halogenated hydrocarbons, etc.
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 64 reports by companies from 11 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 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 1760 |
| 税関コード | 29039990 |
| 危険文句（R） | 36/37/38 |
| 安衛法 | 57,57-2 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xi,T |
| hazard_note | Toxic/Irritant |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.
一般的な説明
4-Iodobenzotrifluoride undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide. Mechanism of the copper-free Sonogashira cross-coupling reaction of 4-iodobenzotrifluoride with differently para-substituted phenylacetylenes has been investigated.
製法・合成法
製造方法
Synthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.