3-phenylpyridinium hydrogensquarate | 1211855-34-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-phenylpyridinium hydrogensquarate
• CAS: 1211855-34-3
• 化学式: C₄H₂O₄*C₁₁H₉N
• 分子量: 269.257
• InChiKey: XWHBHIWQEDAJQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.44
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87.49
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-苯基吡啶 、 方酸 反应 5.0h， 生成 3-phenylpyridinium hydrogensquarate
  参考文献：
  名称：

  Crystal structure and spectroscopic elucidation of 3-phenylpyridinium hydrogensquarate

  摘要：

  The novel 3-phenylpyridinium hydrogensquarate(l)has been synthesized and its structure and properties are elucidated spectroscopically, thermally and structurally, using single crystal X-ray diffraction, linear-polarized solid-state IR-spectroscopy, UV-spectroscopy, TGA, DSC, DTA and ESI MS. Quantum chemical calculations were used to obtain the electronic structure, vibrational data and electronic spectrum. 3-Phenylpyridinium hydrogensquarate, crystallizes in the space group P-1 and the ions in the unit cell are joined into layers by intermolecular NH center dot center dot center dot O=C((sq)) bonds with bond lengths of 2.625 and 2.626 angstrom, respectively. Hydrogentartarates form dimers by strong O=COH center dot center dot center dot OCO interactions (2.499 angstrom). (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2009.10.008