2,2-di(4-nitrophenyl)hexafluoropropane

• 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: 2,2-di(4-nitrophenyl)hexafluoropropane
• 英文别名: 1-[1,1,1,3,3,3-Hexafluoro-2-(4-nitrophenyl)propan-2-yl]-4-nitrobenzene；1-[1,1,1,3,3,3-hexafluoro-2-(4-nitrophenyl)propan-2-yl]-4-nitrobenzene
• 化学式: C₁₅H₈F₆N₂O₄
• 分子量: 394.23
• InChiKey: KOQZXHQBEBAYHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  2,2-双(4-氨基苯基)六氟丙烷 在 双氧水 作用下， 以 三氟乙酸 为溶剂， 以85%的产率得到2,2-di(4-nitrophenyl)hexafluoropropane
  参考文献：
  名称：

  Structures and short contacts of F⋯O(nitro) and H⋯O(nitro) in 2,2-di(4-nitrophenyl)hexafluoropropane and 2,2-di(4-nitrophenyl)propane

  摘要：

  2,2-Di(4-nitrophenyl)hexafluoropropane (1) and 2,2-di(4-nitrophenyl)propane (2) were synthesized and their crystal structures were determined. The crystals of both diarylpropanes have helical conformations with unsymmetrical ring-twist angles, phi(A) = 46.7, phi(B) = 33.5degrees for 1, and phi(A) = 64.9, phi(B) = 31.8degrees, for 2. In contrast, density functional theory calculations indicate symmetrical, helical C-2 states for both 1 (phi(A) = phi(AB) = 43.1degrees) and 2 (phi(A) = phi(B) = 51.5degrees). Intermolecular pi-pi-stacks along the a-axis of the crystals are composed of a pair of nitrophenyl rings oriented in opposite directions. Short contacts of O(nitro)F-... and O(nitro)H-...(Me) within the sum of van der Waals radii were also found in 1 and 2, respectively. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(02)00391-5

文献信息

• Structures and short contacts of F⋯O(nitro) and H⋯O(nitro) in 2,2-di(4-nitrophenyl)hexafluoropropane and 2,2-di(4-nitrophenyl)propane
  作者：Hideyuki Tukada、Katsura Mochizuki

  DOI：10.1016/s0022-2860(02)00391-5

  日期：2002.12

  2,2-Di(4-nitrophenyl)hexafluoropropane (1) and 2,2-di(4-nitrophenyl)propane (2) were synthesized and their crystal structures were determined. The crystals of both diarylpropanes have helical conformations with unsymmetrical ring-twist angles, phi(A) = 46.7, phi(B) = 33.5degrees for 1, and phi(A) = 64.9, phi(B) = 31.8degrees, for 2. In contrast, density functional theory calculations indicate symmetrical, helical C-2 states for both 1 (phi(A) = phi(AB) = 43.1degrees) and 2 (phi(A) = phi(B) = 51.5degrees). Intermolecular pi-pi-stacks along the a-axis of the crystals are composed of a pair of nitrophenyl rings oriented in opposite directions. Short contacts of O(nitro)F-... and O(nitro)H-...(Me) within the sum of van der Waals radii were also found in 1 and 2, respectively. (C) 2002 Elsevier Science B.V. All rights reserved.