基本情報
- 標準SMILES
Fc1c(F)c(F)c(F)c(F)c1F- InChIKey
ZQBFAOFFOQMSGJ-UHFFFAOYSA-N- 分子式
- C6.F6
- 平均分子量
- 186.05 g/mol
- 単同位体質量
- 185.99041932
概要
Hexafluorobenzene is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It has a role as a NMR solvent. It is a member of fluorobenzenes and a fluorocarbon.
名称と識別子
- 優先名称
- Hexafluorobenzene
- IUPAC
- 1,2,3,4,5,6-hexafluorobenzene
- 現地名
- ヘキサフルオロベンゼン
- 英語名
- hexafluorobenzene
- 分子式
- C6F6
- 分子量
- 186.05
名称と別名
名称をさらに表示
データベース識別子
- CAS
392-56-3- PubChem CID
- 9805
- DTXSID
DTXSID5043924- ChEBI
CHEBI:38589- UNII
- CMC18T611K
- EC Number
- 206-876-2
- Nikkaji
- J37.679E
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 0 Ų
- 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
実験および物理化学的性質
物理化学的性質
- 融点
- 3.7 · 3.7-4.1 °C (lit.)
- 沸点
- 80 · 80-82 °C (lit.)
- 比重(密度)
- 1.612 g/mL · 1.612 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.377(lit.)
- 闪点
- 50 °F · 50 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- 液体
- 色
- 無色透明~微黄色透明
- 比重
- 1.612 · 1.612
- 水溶解度
- 水と混和しない。
- 比熱容量
- 1.19 J/ · Cp(liquid): 1.19 J/(g·K), at 25℃
- Merck
- 14 · 14,4686
- BRN
- 1683438 · 1683438
- Henry's Law Constant
- 3 · 3.0×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 2.05 · 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 · 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)
化学的性質
化学的特性colourless liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (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.
危険有害性情報
安全と保護具
Protective Action Criteria (PAC)
50 [mg/m3]
550 [mg/m3]
3300 [mg/m3]
毒性情報
安全データ
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA3050000
- ridadr
- 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,
- hs_code
- 29039990
- risk_code
- 11-36/37/38
- 化審法
- (3)-75
- 消防法
- 危-4-1-II
- hazard_code
- F,Xi
- hazard_note
- Highly Flammable
- safety_code
- 16-33-7/9-29-26-37/39
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
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.
調製方法
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine.
関連反応
関連ノート
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