isopropylammonium tetrafluorohydrogenphthalate | 1187587-72-9

• 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: isopropylammonium tetrafluorohydrogenphthalate
• CAS: 1187587-72-9
• 化学式: C₃H₉N*C₈H₂F₄O₄
• 分子量: 297.206
• InChiKey: SMFOEXIGIRRBFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.99
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  100.62
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  3,4,5,6-四氟邻苯二甲酸 、 异丙胺 以 水 为溶剂， 反应 0.17h， 以84%的产率得到isopropylammonium tetrafluorohydrogenphthalate
  参考文献：
  名称：

  Isopropylammonium tetrafluorohydrogenphthalate: Structural characterization and comparison to two related salts with different stoichiometric ratios

  摘要：

  The normal acid salt isopropylammonium tetrafluorohydrogenphthalate (3) was prepared and its structure was determined by X-ray crystallography. This salt is stabilized by N-H center dot center dot center dot O, O-H center dot center dot center dot O, C-H center dot center dot center dot O, and N-H center dot center dot center dot F hydrogen bonds. Compound 3 was characterized by means of solution and solid-state NMR. The ipso-carbons, whose signals are equivalent in solution, could be distinguished in the solid state. thus reflecting the asymmetric nature of 3. With respect to structural features, 3 was compared with salts of different stoichiometry, i.e. the neutral salt bis(isopropylammonium) tetrafluorophthalate (1) and the anomalous salt isopropylammonium tetrafluorohydrogenphthalate x tetrafluorophthalic acid (2). (c) 2009 Elsevier B.V. Ail rights reserved.

  DOI：

  10.1016/j.molstruc.2009.06.013