1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-nitrobenzene | 35462-74-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-nitrobenzene
• CAS: 35462-74-9
• 化学式: C₉H₅F₆NO₂
• 分子量: 273.135
• InChiKey: RKOVTHZMWOQVGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-硝基-2,2,2-三氟苯乙酮 、 sodium chlorodifluoroacetate 生成 1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-nitrobenzene
  参考文献：
  名称：

  Acidities of polyfluorinated hydrocarbons. I. Aryl-substituted 2-hydro-2-phenylhexafluoropropanes. Intermediate carbanion stability and geometry

  摘要：

  DOI：

  10.1021/ja00758a021

文献信息

• Preparation of .beta.,.beta.-difluoro-.alpha.-(trifluoromethyl)styrenes by palladium-catalyzed coupling of aryl iodides with pentafluoropropen-2-ylzinc reagent
  作者：Peter A. Morken、Donald J. Burton

  DOI：10.1021/jo00057a032

  日期：1993.2

  Substituted aromatic iodides are functionalized by pentafluoropropen-2-ylzinc, CF3C(ZnX)=CF2 (X = Br, I, or CF2=CCF3-), in the presence of Pd(PPh3)4 to give the corresponding arenes in good yields. This is particularly attractive for preparation of title styrenes substituted with groups such as -NO2 or CO2R, which are incompatible with organomagnesium reagents. The best yields of the title styrenes with electron-donating substituents were obtained in DMF. For electron-withdrawing substituents, the best results were achieved in triglyme. A correlation was observed between Hammett sigma constants and F-19 NMR chemical shifts (R = 0.93-0.99, n = 8) and 2J(F-F) coupling constants (R = 0.94, n = 8).
• Acidities of polyfluorinated hydrocarbons. I. Aryl-substituted 2-hydro-2-phenylhexafluoropropanes. Intermediate carbanion stability and geometry
  作者：Kenneth J. Klabunde、Donald J. Burton

  DOI：10.1021/ja00758a021

  日期：1972.2