4-[(4-aminophenyl)ethynyl]-2,3,5,6-tetrafluorobenzonitrile | 1364891-54-2

• 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: 4-[(4-aminophenyl)ethynyl]-2,3,5,6-tetrafluorobenzonitrile
• CAS: 1364891-54-2
• 化学式: C₁₅H₆F₄N₂
• 分子量: 290.22
• InChiKey: JWLZBVKJTGHRKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.81
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  4[(三甲基硅基)乙炔基]苯胺 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 potassium carbonate 、 三乙胺 作用下， 以 甲醇 为溶剂， 反应 16.0h， 生成 4-[(4-aminophenyl)ethynyl]-2,3,5,6-tetrafluorobenzonitrile
  参考文献：
  名称：

  Specific interaction modes in the crystal structures of oligofluorinated tolanes featuring additional electron donor and acceptor groups

  摘要：

  A series of partially fluorinated and specifically para-substituted tolanes (1-4) have been synthesized via palladium-catalyzed Sonogashira cross-coupling reaction. The single-crystal structures have been determined by X-ray diffraction. The molecules adopt a geometry being more or less disturbed from planarity due to crystal packing effects. The packing structures are characterized by the formation of molecular stacks achieved through different modes of pi center dot center dot center dot pi interaction and being accomplished by other types of weak interactions including hydrogen bonds as well as bromo and in particular fluoro involved contacts. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.11.009