1,3,4-trimethylpyridinium chloride | 1415747-81-7

• 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: 1,3,4-trimethylpyridinium chloride
• CAS: 1415747-81-7
• 化学式: C₈H₁₂N*Cl
• 分子量: 157.643
• InChiKey: DEYUJNACZVHMHH-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.87
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  3.88
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  盐酸 、 copper(II) choride dihydrate 、 1,3,4-trimethylpyridinium chloride 以 盐酸 为溶剂， 生成 bis(1,3,4-trimethylpyridinium) tetrachloridocuprate(II)
  参考文献：
  名称：

  Bis(1,3,4-trimethylpyridinium) tetrachloridocuprate(II) and bis(1,3,4-trimethylpyridinium) tetrabromidocuprate(II): an examination of theA₂CuX₄Fdd2 structure type

  摘要：

  The title bis(1,3,4-trimethylpyridinium) tetrahalidocuprate(II) structures, (C8H12N)(2)[CuCl4], (I), and (C8H12N)(2)[CuBr4], (II), respectively, consist of flattened [CuX4](2-) tetrahedral complex anions and planar 1,3,4-trimethylpyridinium cations. Chloride compound (I) is a rare example of an A(2)CuCl(4) structure with an elongated unit cell in the polar space group Fdd2. The [CuCl4](2-) anions have twofold rotational symmetry and are arranged in distorted hexagonal close-packed (hcp) layers, which are interleaved with layers of cations, each in a four-layer repeat sequence, to generate the elongated axis. The organic cations stack along [101] or [10 (1) over bar] in alternating layers. The methyl groups meta on the cation ring and the larger of the trans Cl-Cu-Cl angles both face the same direction along the polar axis and are the most prominent features determining the polarity of the structure. Bromide compound (II) crystallizes in a centrosymmetric structure with a similar layer structure but with only a two-layer repeat sequence. Here, symmetry-inequivalent cations are segregated into alternating layers with cations, forming hcp layers of inversion-related cation pairs in one layer and parallel stacks of cations in the other. The change in space group when the larger Br- ion is present suggests that the 1,3,4-trimethylpyridinium ion has a minimal size to allow the Fdd2 A(2)CuX(4) structure type.

  DOI：

  10.1107/s0108270109023968