ベンゾトリフルオリド
ベンゾトリフルオリド · ベンジリジンフルオリド · フェニルフルオロホルム · ベンジリジントリフルオリド · 3-(トリフルオロメチル)ベンゼン · トリフルオロメチルベンゼン · 1-(トリフルオロメチル)ベンゼン · フェニルトリフルオロメタン
識別子と物理属性
| CAS No. | 98-08-8 |
|---|---|
| 分子式 | C7H5F3 |
| 平均分子量 | 146.11 g/mol |
| 単同位体質量 | 146.03433465 g/mol |
| SMILES | FC(F)(F)c1ccccc1 |
| InChIKey | GETTZEONDQJALK-UHFFFAOYSA-N |
| PubChem CID | 7368 |
| ChEMBL | CHEMBL15897 |
| ChEBI | CHEBI:36810 |
| EC No. | 202-635-0 |
| DTXSID | DTXSID2024589 |
| 現地名 | ベンゾトリフルオリド |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 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 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 99 |
| 臭い | AROMATIC ODOR芳香臭 |
| 密度 | 1.1812 at 77 °F (NTP, 1992) - Denser than waterwill sink1.1886 @ 20 °C1.189 @ 20°C1.19 g/mL at 20 °C(lit.) |
| Color/Form | WATER WHITE LIQUID |
| 溶解度 | less than 1 mg/mL at 70 °F (NTP, 1992)SOL IN ALL PROPORTIONS IN ETHANOL, BENZENE, ETHER, ACETONEMiscible in n-heptane, carbon tetrachloride.Water solubility = 451.5 mg/L at 25 °C0.45g/l 加水分解<0.1 g/100 mL で 21 ºC |
| 引火点 | 54 °F (NTP, 1992)54 °F (12 °C) (CLOSED CUP) |
| 沸点 | 208 to 210 °F at 760 mmHg (NTP, 1992)103.46 °C102.1 °C @760 [mm Hg]102 °C(lit.) |
| Decomposition | Decomposition may release hydrogen fluoride. |
| 融点 | -20.4 °F (NTP, 1992)-29.05 °CHeat of fusion at melting point = 1.3782X10+7 J/kmol-28.95 °C−29 °C(lit.) |
| 蒸気密度 | 5.04 (NTP, 1992) - Heavier than airwill sink (Relative to Air)5.04 (AIR=1) |
| 蒸気圧 | 11 mmHg at 32 °F (NTP, 1992)38.8 [mmHg]Vapor pressure = 11 MM HG @ 0 °C38.83 mm Hg at 25 °C38.83 [mm Hg] @25 °C53 hPa (25 °C) |
| 屈折率 | INDEX OF REFRACTION: 1.41486 @ 13.3 °C/Dn20/D 1.414(lit.) |
| Physical Description | Benzotrifluoride appears as a clear colorless liquid with an aromatic odor. Flash point of 54 °F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.[Hawley] |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| 色 | 無色透明 |
| 比重 | 1.199 |
| 爆発限界 | 1.4-9.3%(V) |
| 比熱容量 | Cp(liquid): 1.29 J/(g·K), at 25℃ |
| Merck | 14,1110 |
| BRN | 1906908 |
| ヘンリー定数 | 6.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 誘電率 | 39.0(20℃) |
| 安定性 | 安定。とても燃えやすい。強酸化剤、強塩基、強還元剤とは相容れない。 |
| InChI | 1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H |
| InChIKey | GETTZEONDQJALK-UHFFFAOYSA-N |
| SMILES | FC(F)(F)c1ccccc1 |
| LogP（分配係数） | 3.01 at 20℃ |
| CAS データベース | 98-08-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, (trifluoromethyl)-(98-08-8) |
| EPAの化学物質情報 | Benzotrifluoride (98-08-8) |
化学的特性
Benzotrifluoride is a colorless to light yellow liquid, low viscosity liquid. Its polarity is intermediate between those of dichloromethane and ethyl acetate, and it is miscible with common organic solvents and able to dissolve many organic compounds. Benzotrifluoride is used in a wide variety of reactions including radical reactions, oxidations and reductions, phase-transfer reactions, transition metal catalyzed processes andLewis acid reactions.
安全性と法規制
| GHS 分類 | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Status: Active Update: 05-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/29639Status: Active Update: 16-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29713Benzene, (trifluoromethyl)-: 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.) |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. CAUTION: Ethanol (UN1170) can burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.) Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.CAUTION: Ethanol (UN1170) can burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.)· Vapors may form explosive mixtures with air.· Vapors may travel to source of ignition and flash back.· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).· Vapor explosion hazard indoors, outdoors or in sewers.· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. |
用途
用途
染料、高重合体の原料。
使用
Benzotrifluoride is a useful alternative solvent for organic reactions currently conducted in dichloromethane and related solvents.
一般的な説明
A clear colorless liquid with an aromatic odor. Flash point of 54°F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.
製法・合成法
純化方法
Purify benzotrifluoride by repeated treatment with boiling aqueous Na2CO3 (until no test for chloride ion is obtained), dry it with K2CO3, then with P2O5, and fractionally distil it. [Beilstein 5 IV 802.]