1-(3,4-dichlorobenzyl)-3,5-dimethylpyridinium chloride | 1256335-03-1

• 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: 1-(3,4-dichlorobenzyl)-3,5-dimethylpyridinium chloride
• 英文别名: (BDP)Cl
• CAS: 1256335-03-1
• 化学式: C₁₄H₁₄Cl₂N*Cl
• 分子量: 302.631
• InChiKey: VVHHARYVADDWRP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.95
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 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：

  nickel(II) chloride hexahydrate 、 4,5-双(苯甲酰硫基)-1,3-二硫杂环戊烯-2-硫酮 、 1-(3,4-dichlorobenzyl)-3,5-dimethylpyridinium chloride 、 丙酮 在 NaI 、 I₂ 、 NaOCH₃ 作用下， 以 甲醇 为溶剂， 以58%的产率得到(BDP)[Ni(dmit)2]*Me2CO
  参考文献：
  名称：

  Three new nickel(III) compounds based on 2-thioxo-1,3-dithiole-4,5-dithiolate: Syntheses, structures, magnetic properties and theoretical analyses

  摘要：

  Three new molecular solids, (ADP)(2)[Ni(dmit)(2)](2) (1), (BDP)[Ni(dmit)(2)]center dot CH3COCH3 (2) and (CP)(2)[Ni(dmit)(2)](3) (3) (dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate, ADP = 1-(2,4-dichlorobenzyl)-3,5-dimethylpyridinium, BDP = 1-(3,4-dichlorobenzyl)-3,5-dimethylpyridinium and CP = 1-(2,4-dichlorobenzyl)-3-methylpyridinium) have been prepared and characterized by elemental analysis. IR and single-crystal X-ray diffraction. All the compounds formed stacking columns containing cations and anions. In the crystal structure of 1, both ADP cations and [Ni(dmit)(2)] anions were found to form stacked dimers, and these dimers piled up alternately in columns. In 2, the anions of [Ni(dmit)(2)] anions stack into dimers, which further construct into a 1D zig-zag chain through lateral S center dot center dot center dot S interactions. Compound 3 shows stacks built from trimers of Ni(dmit)(2) units, which further construct into 3D network structure through short S center dot center dot center dot S interactions, S center dot center dot center dot Cl interactions and C-H center dot center dot center dot S hydrogen bonds. Magnetic susceptibility measurements for 1-3 in the temperature range 2-300 K show that the overall magnetic behavior indicates the presence of antiferromagnetic interaction, while 3 exhibits an activated magnetic behavior in the high-temperature region (HT) together with a Curie tail in the low-temperature region (LT). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.07.018