ヘキサフルオロベンゼン
ヘキサフルオロベンゼン · ペルフルオロベンゼン · ヘキサフロロベンゼン · パーフルオロベンゼン · ヘキサフルオロベンゼン, 99% · ヘキサフルオロベンゼン, min. 99% · PERFLUOROBENZENE · 1,2,3,4,5,6-Hexafluorobenzene
識別子と物理属性
| CAS No. | 392-56-3 |
|---|---|
| 分子式 | C6.F6 |
| 平均分子量 | 186.05 g/mol |
| 単同位体質量 | 185.99041932 g/mol |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1F |
| InChIKey | ZQBFAOFFOQMSGJ-UHFFFAOYSA-N |
| PubChem CID | 9805 |
| ChEBI | CHEBI:38589 |
| EC No. | 206-876-2 |
| DTXSID | DTXSID5043924 |
| 現地名 | ヘキサフルオロベンゼン |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 6 |
| 回転可能結合数 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 104 |
| 物質分類 | Other Classes -> Halogenated Monoaromatics |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | 2.22 |
| 密度 | 1.61 @ 20°C1.612 g/mL at 25 °C (lit.) |
| 蒸気圧 | 84.5 [mmHg] |
| Physical Description | Liquid[Hawley] Colorless clear liquidMelting point = 3.7-41 deg C[MSDSonline] |
| 融点 | 3.7-4.1 °C (lit.) |
| 沸点 | 80-82 °C (lit.) |
| 屈折率 | n20/D 1.377(lit.) |
| 引火点 | 50 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 液体 |
| 色 | 無色透明～微黄色透明 |
| 比重 | 1.612 |
| 溶解度 | 水と混和しない。 |
| 比熱容量 | Cp(liquid): 1.19 J/(g·K), at 25℃ |
| Merck | 14,4686 |
| BRN | 1683438 |
| ヘンリー定数 | 3.0×10-4 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 誘電率 | 2.0499999999999998 |
| 安定性 | 安定。強力な酸化剤とは相容れない。遷移金属と錯体を形成し、加熱すると爆発することがある。とても燃えやすい。 |
| InChI | 1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9 |
| InChIKey | ZQBFAOFFOQMSGJ-UHFFFAOYSA-N |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1F |
| CAS データベース | 392-56-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, hexafluoro-(392-56-3) |
| EPAの化学物質情報 | Benzene, hexafluoro- (392-56-3) |
化学的特性
colourless liquid
安全性と法規制
| GHS 分類 | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Benzene, hexafluoro-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[MSDSonline] See Hexachlorobenzene. |
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| Protective Action Criteria (PAC) | 50 [mg/m3]550 [mg/m3]3300 [mg/m3] |
| Toxicity Data | LC50 (mice) = 95,000 mg/m3/2h |
| F | 10 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DA3050000 |
| 輸送番号（UN） | UN 1993 3/PG 2 |
| 毒性 | guinea pig,LCLo,inhalation,11800ppm/4H (11800ppm),BEHAVIORAL: ATAXIASENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYELUNGS, THORAX, OR RESPIRATION: OTHER CHANGES,National Technical Information Service. Vol. OTS0571186, |
| 税関コード | 29039990 |
| 危険文句（R） | 11-36/37/38 |
| 化審法 | (3)-75 |
| 消防法 | 危-4-1-II |
| 危険表示 | F,Xi |
| hazard_note | Highly Flammable |
| 安全措置（S） | 16-33-7/9-29-26-37/39 |
| 危険等級 | 3Flam. Liq. 2 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
説明
Hexafluorobenzene, HFB, C6F6, or perfluorobenzene is an organic, aromatic compound. In this derivative of benzene all hydrogen atoms have been replaced by fluorine atoms. The technical uses of the compound are limited, although it is recommended as a solvent in a number of photochemical reactions. In the laboratory hexafluorobenzene is used as standard in fluorine-19 NMR spectroscopy, solvent and standard in carbon-13 NMR, solvent in proton NMR, solvent when studying some parts in the infrared and solvent in ultraviolet–visible spectroscopy, as hexafluorobenzene itself hardly shows any absorbance in the UV region.
使用
Hexafluorobenzene is used as a solvent in photochemical reactions. It is also used as a reference compound in fluorine-19 NMR, carbon-13 NMR. It is used as a solvent in proton NMR, IR spectrum and UV-spectra. It is used as anticorrosive, antifriction and anti-tumor agents. Further, it is used as a reference molecule to investigate tissue oxygenation in vivo studies. It forms series of 1:1 complexes with naphthalene, anthracene, phenanthrene, pyrene and triphenylene.
一般的な説明
Hexafluorobenzene was repoted to be a sensitive 19F NMR indicator of tumor oxygenation. Rotational Raman spectra of hexafluorobenzenehas been studied under high resolution using a single mode argon laser as the exciting source. Hexafluorobenzene in the gas phase reacts spontaneously with lithium amalgam, to give a solid and intimate mixture of lithium fluoride and elemental polymeric carbon with a small amount of superstoichiometric lithium. Hexafluorobenzene forms series of 1:1 complexes with naphthalene, anthracene,phenanthrene, pyrene and triphenylene.
製法・合成法
純化方法
Main impurities are incompletely fluorinated benzenes. Purify it by standing in contact with oleum for 4hours at room temperature, repeating until the oleum does not become coloured. Wash it several times with water, then dry it with P2O5. Finally purify it by repeated fractional crystallisation. [Beilstein 5 III 523, 5 IV 640.]