1-(4'-bromo-2'-fluorobenzyl)isoquinolinium bromide | 855753-40-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 1-(4'-bromo-2'-fluorobenzyl)isoquinolinium bromide
• 英文别名: 2-[(4-bromo-2-fluorophenyl)methyl]isoquinolin-2-ium;bromide
• CAS: 855753-40-1
• 化学式: Br*C₁₆H₁₂BrFN
• 分子量: 397.084
• InChiKey: AOTNCUBQSHDQNR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.08
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  3.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  disodium maleonitriledithiolato 、 nickel(II) chloride hexahydrate 、 1-(4'-bromo-2'-fluorobenzyl)isoquinolinium bromide 以 水 为溶剂， 以91%的产率得到di(1-(4'-bromo-2'-fluorobenzyl)isoquinolinium) bis(meleonitriledithiolato)nickel(II)
  参考文献：
  名称：

  Syntheses, crystal structures, and magnetic properties of two new 1D molecular solids based on Ni(mnt)2 ion

  摘要：

  Two novel ion-pair complexes, 1-(4'-bromo-2'-fluorobenzyl)isoquinolinium-bis(maleonitriledithiolato)nickel(III), [BrFBzIQ1] center dot Ni(mnt)(2) center dot 0.5MeCN (1) and 1-(4'-bromo-2'-flourobenzyl)-quinolinium-bis(maleonitriledithiolato)nickel(III), [BrFBzQ1] center dot Ni(mnt)(2) (2) have been characterized structurally and magnetically. The anions and cations of I stack into columns in the solid state, respectively; and the Ni(III) ions form uniform stacking column with the Ni center dot center dot center dot Ni distances 4.061 A within a Ni(mnt)(2)(-) column through intermolecular Ni center dot center dot center dot S, S center dot center dot center dot S, Ni center dot center dot center dot Ni or pi center dot center dot center dot pi interactions, while 2 forms 1D column of alternating between cations and anions via the hydrogen bonds, C center dot center dot center dot N, C center dot center dot center dot N, N center dot center dot center dot C, and pi center dot center dot center dot pi interactions. The changes of coupling constants were observed in these two complexes at 85 K for 1 and 70 K for 2. It is interesting that 1 undergoes a transition from antiferromagnetic to ferromagnetic phase and 2 does counter to that of 1. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.03.028