化工社化工社 化学情報印刷レポート · 研究参考用
2-クロロベンゾトリフルオリド
2-クロロベンゾトリフルオリド · 2-(トリフルオロメチル)-1-クロロベンゼン · 1-(トリフルオロメチル)-2-クロロベンゼン · 2-クロロ-1-トリフルオロメチルベンゼン · 1-クロロ-2-(トリフルオロメチル)ベンゼン · o-クロロベンゾトリフルオリド · 2-(トリフルオロメチル)フェニルクロリド · o-クロロ-α,α,α-トリフルオロトルエン
識別子と物理属性
| CAS No. | 52181-51-8 |
|---|---|
| 分子式 | C7H4ClF3 |
| 平均分子量 | 180.55 g/mol |
| 単同位体質量 | 179.9953623 g/mol |
| SMILES | FC(F)(F)c1ccccc1Cl |
| InChIKey | DGRVQOKCSKDWIH-UHFFFAOYSA-N |
| PubChem CID | 6921 |
| ChEMBL | CHEMBL1301432 |
| EC No. | 201-805-1 |
| DTXSID | DTXSID9024774 |
| 現地名 | 2-クロロベンゾトリフルオリド |
化学・物理的性質
| XLogP | 3.5 |
|---|---|
| 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 | 132 |
| 密度 | 1.254 @ 30°C1.379 g/mL at 25 °C(lit.) |
| 沸点 | 152.2 °C @760 [mm Hg]152 °C(lit.) |
| Kovats Retention Index | 883.4 |
| 融点 | -7.4 °C |
| 屈折率 | n20/D 1.456(lit.) |
| 引火点 | 138 °F |
| 貯蔵条件 | Flammables area |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow |
| 比重 | 1.379 |
| 爆発限界 | 1.7%(V) |
| 溶解度 | <0.1 g/100 mL で 19.5 ºC |
| BRN | 510993 |
| 安定性 | 安定。可燃性。強酸化剤、強塩基とは相容れない。 |
| InChI | 1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H |
| InChIKey | DGRVQOKCSKDWIH-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccccc1Cl |
| CAS データベース | 88-16-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-chloro-2-(trifluoromethyl)-(88-16-4) |
| EPAの化学物質情報 | 2-Chlorobenzotrifluoride (88-16-4) |
化学的特性
Clear colourless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]H302 (76.8%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (88%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 284 reports by companies from 10 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. |
|---|---|
| 規制情報 | Chemical: Benzene, 1-chloro-2-(trifluoromethyl)-1-Chloro-2-(trifluoromethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Hazard Classes and Categories | Flam. Liq. 3 (90.8%)Acute Tox. 4 (76.8%)Skin Irrit. 2 (88%)Eye Irrit. 2 (88%)STOT SE 3 (87.7%)Flammable agents - 2nd degree, Reactive agents - 1st degree |
| Protective Action Criteria (PAC) | 20 [mg/m3]220 [mg/m3]1300 [mg/m3] |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | XS9141000 |
| 輸送番号（UN） | UN 2234 (CHLOROBENZOTRIFLUORIDES) |
| 税関コード | 29036990 |
| 危険文句（R） | 10-36/37/38-22 |
| 化審法 | (3)-53 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xi,F,Xn,N |
| hazard_note | Flammable/Irritant |
| 安全措置（S） | 26-36-36/37/39-16 |
| 危険等級 | 3Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
Dye intermediate, chemical intermediate, solvent, and dielectric fluid.
製法・合成法
純化方法
Dry the trifluoride over CaSO4, and distil it at high reflux ratio through a silvered vacuum-jacketed glass column packed with one-eight inch glass helices [Potter & Saylor J Am Chem Soc 73 90 1951]. [Beilstein 5 H 302, 5 III 692, 5 IV 814.]