化工社化工社 化学情報印刷レポート · 研究参考用
2-(トリフルオロメチル)ベンゾニトリル
2-(トリフルオロメチル)ベンゾニトリル · 2-トリフルオロメチルベンゾニトリル · o-(トリフルオロメチル)ベンゾニトリル · o-シアノベンゾトリフルオリド · 2トリフルオロメチルベンゾニトリル · ２（トリフルオロメチル）ベンゾニトリル · 2-シアノベンゾトリフルオリド · α,α,α-トリフルオロ-o-トルニトリル
識別子と物理属性
| CAS No. | 447-60-9 |
|---|---|
| 分子式 | C8H4F3N |
| 平均分子量 | 171.12 g/mol |
| 単同位体質量 | 171.02958362 g/mol |
| SMILES | N#Cc1ccccc1C(F)(F)F |
| InChIKey | SOZGHDCEWOLLHV-UHFFFAOYSA-N |
| PubChem CID | 67972 |
| EC No. | 207-184-3 |
| DTXSID | DTXSID3022031 |
| 現地名 | 2-(トリフルオロメチル)ベンゾニトリル |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 23.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 200 |
| 融点 | 7.5 °C(lit.) |
| 沸点 | 88-90 °C (15 mmHg) |
| 密度 | 1.294 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.4632(lit.) |
| 引火点 | 194 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | clear liquid |
| 色 | White to Yellow to Green |
| 比重 | 1.294 |
| BRN | 2048152 |
| InChI | 1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H |
| InChIKey | PXNJGLAVKOXITN-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccccc1C#N |
| CAS データベース | 447-60-9(CAS DataBase Reference) |
| NISTの化学物質情報 | Alpha,alpha,alpha-trifluoro-o-tolunitrile(447-60-9) |
| EPAの化学物質情報 | Benzonitrile, 2-(trifluoromethyl)- (447-60-9) |
化学的特性
colorless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93.8%)Acute Tox. 4 (12.5%)Skin Irrit. 2 (16.7%)Eye Irrit. 2A (16.7%) |
| 水環境危害等級（WGK） | 2 |
| 輸送番号（UN） | UN 3276 6.1/PG 3 |
| 税関コード | 29269090 |
| 危険文句（R） | 22-52/53-20/21/22 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn |
| hazard_note | Lachrymatory |
| 安全措置（S） | 61-36-24/25 |
| 危険等級 | 6.1Acute Tox. 4 Oral |
| 包装等級 | III |
| 毒劇物取締法 | 劇物 |
| 貯蔵分類 | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
用途
使用
2-(Trifluoromethyl)benzonitrile was used in the synthesis of symmetrical N,N′-alkylidine bisamides.
一般的な説明
2-(Trifluoromethyl)benzonitrile reacts with tert-butyl acetate in the presence of sulfuric acid to give the corresponding N-tert-butyl amides.