hexafluorobenzene

• ChemBase编号: 97482
• 分子式: C6F6
• 平均质量: 186.0546192
• 单一同位素质量: 185.99041932
• SMILES: Fc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexafluorobenzene
• IUPAC传统名: hexafluorobenzene
• 别名: 六氟苯; Hexafluorobenzene; HEXAFLUOROBENZENE; Hexafluorobenzene; Perfluorobenzene 99%; Perfluorobenzene

登记号

• CAS号: 392-56-3
• EC号: 206-876-2
• MDL号: MFCD00000288
• Beilstein号: 1683438
• 默克索引号: 144686
• PubChem SID: 24859616; 162084089; 24895528
• PubChem CID: 9805
• CHEBI ID: 38589
• Chemspider ID: 13836549
• 维基百科标题: Hexafluorobenzene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.8294575
• LogD (pH = 7.4): 2.8294575
• Log P: 2.8294575
• 摩尔折射率: 27.3564 cm^3
• 极化性: 9.656512 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colorless liquid
• 熔点: 3.7-4.1 °C(lit.); 4-5°C; 4-6°C; 5.2°C
• 沸点: 80.1°C; 80-81°C; 80-82 °C(lit.); 80-82°C
• 闪点: 10 °C; 10°C; 10°C(50°F); 50 °F
• 密度: 1.612; 1.612 g/mL at 25 °C(lit.); 1.6120 g/cm^3; 1.616
• 折射率: 1.377; 1.378; 1.3780; n20/D 1.377; n20/D 1.377(lit.); n20/D 1.378
• 偶极距: 0.00 D (gas)
• 粘度: cP (1.200 mPa?s) (20 °C)

安全信息

• 保存注意事项: Highly Flammable/Irritant
• RTECS编号: DA3050000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11; 11-36; R11
• 安全公开号: 16-26-33; 7/9-16-33; S33 S29 S9 S16
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225; H225-H319
• GHS警示性声明: P210; P210-P243-P305+P351+P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

产品相关信息

• 纯度: ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 99%; 99.9%
• 级别: for NMR spectroscopy; NMR grade; puriss.
• Mol. Weight: mol wt 186.05
• Empirical Formula (Hill Notation): C6F6

详细说明

MP Biomedicals - 05201590

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC4630

For reactions eg. Grignards: J.Organomet.Chem., 19,191 (1969); Org.Synth.Coll., 6, 873 (1998)

Sigma Aldrich - H8706

包装
5, 25, 100 g in glass bottle

Sigma Aldrich - 326720

包装
5, 25 g in glass bottle

参考文献

• Exchanges with Grignard reagents, under catalysis by CoCl₂, to give the pentafluorophenyl Grignard reagent: J. Organomet. Chem., 19, 191 (1969).
• Reacts with ethyl cyanoacetate, in the presence of K₂CO₃ in DMF, to displace one F atom, as the first step of a synthesis of pentafluorophenylacetonitrile: Org. Synth. Coll., 6, 873 (1988).