1-(3',5'-dibromobenzyl)pyridinium bromide | 58273-67-9

• 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: 1-(3',5'-dibromobenzyl)pyridinium bromide
• 英文别名: 1-[(3,5-Dibromophenyl)methyl]pyridin-1-ium;bromide
• CAS: 58273-67-9
• 化学式: Br*C₁₂H₁₀Br₂N
• 分子量: 407.93
• InChiKey: NHCOQJAPCPIPIE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.55
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  3.9
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-(3',5'-dibromobenzyl)pyridinium bromide 在 I₂ 作用下， 以 水 、 乙腈 为溶剂， 生成 [1-(3',5'-dibromobenzyl)pyridinium][Ni(maleonitriledithiolate)2]
  参考文献：
  名称：

  3D network structure and spin gap behavior in two new molecular magnets based on bis(maleonitriledithiolato)nickelate monoanion

  摘要：

  Two new molecular magnets, based on [Ni(mnt)(2)] monoanion, [DiBrBzPy][Ni(mnt)(2)] (1) and [DiBrBzIQl][Ni(mnt) 2] (2) ([DiBrBzPy](+) = 1-(3',5'-dibromobenzyl) pyridinium, [DiBrBzIQl](+) = 1-(3',5'-dibromobenzyl) isoquinolinium and mnt(2) = maleonitriledithiolate), were prepared and characterized by elemental analyses, IR, ESI-MS spectra, single crystal X-ray diffraction and magnetic measurements. The [Ni(mnt)(2)] anions and the cations of 1 and 2 are alternately stacked and form 1D column via pi center dot center dot center dot pi stacking interactions between the [Ni(mnt)(2)] anions and the neighboring cations. Some weak Ni center dot center dot center dot N, C center dot center dot center dot N interactions and CAH center dot center dot center dot Br, CAH center dot center dot center dot N hydrogen bonds between the adjacent columns further generate a 3D network structure. Magnetic susceptibility measurements show that both 1 and 2 exhibit the typical magnetic behavior of a spin gap system with an energy gap of 1151.9 K for 1 and 73.9 K for 2. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.11.005
• 作为产物：
  描述：

  吡啶 、 3,5-二溴苄基溴 以 丙酮 为溶剂， 以65 %的产率得到1-(3',5'-dibromobenzyl)pyridinium bromide
  参考文献：
  名称：

  碘介导的杂环化从 N-烷基吡啶鎓盐和 NH4SCN 合成 6-烷硫基-1,3,5-三嗪-2,4-二胺

  摘要：

  报道了一种通过N-烷基吡啶鎓盐与NH 4 SCN在空气中反应合成6-烷硫基-1,3,5-三嗪-2,4-二胺的碘介导方法。在标准条件下获得了27种化合物。吡啶盐作为苄基转移试剂，促进 C Bn –S SCN键的形成，从而构建三嗪骨架。根据实验结果和文献调查，提出了一种合理的机制。

  DOI：

  10.1021/acs.joc.3c02517

文献信息

• 3D network structure and spin gap behavior in two new molecular magnets based on bis(maleonitriledithiolato)nickelate monoanion
  作者：Qian Huang、Jin-fang Liu、Hong-rong Zuo、Jia-rong Zhou、Yong Hou、Chun-lin Ni、Qing-jin Meng

  DOI：10.1016/j.ica.2008.11.005

  日期：2009.5

  Two new molecular magnets, based on [Ni(mnt)(2)] monoanion, [DiBrBzPy][Ni(mnt)(2)] (1) and [DiBrBzIQl][Ni(mnt) 2] (2) ([DiBrBzPy](+) = 1-(3',5'-dibromobenzyl) pyridinium, [DiBrBzIQl](+) = 1-(3',5'-dibromobenzyl) isoquinolinium and mnt(2) = maleonitriledithiolate), were prepared and characterized by elemental analyses, IR, ESI-MS spectra, single crystal X-ray diffraction and magnetic measurements. The [Ni(mnt)(2)] anions and the cations of 1 and 2 are alternately stacked and form 1D column via pi center dot center dot center dot pi stacking interactions between the [Ni(mnt)(2)] anions and the neighboring cations. Some weak Ni center dot center dot center dot N, C center dot center dot center dot N interactions and CAH center dot center dot center dot Br, CAH center dot center dot center dot N hydrogen bonds between the adjacent columns further generate a 3D network structure. Magnetic susceptibility measurements show that both 1 and 2 exhibit the typical magnetic behavior of a spin gap system with an energy gap of 1151.9 K for 1 and 73.9 K for 2. (C) 2008 Elsevier B. V. All rights reserved.
• Iodine-Mediated Heterocyclization for the Synthesis of 6-Alkylthio-1,3,5-triazine-2,4-diamines from <i>N</i>-Alkylpyridinium Salts and NH₄SCN
  作者：Zhiqi Liu、Yinghua Li、Weibin Fan、Deguang Huang

  DOI：10.1021/acs.joc.3c02517

  日期：2024.1.5

  An iodine-mediated method for the synthesis of 6-alkylthio-1,3,5-triazine-2,4-diamines by the reaction of N-alkylpyridinium salts and NH4SCN in air is reported. Twenty-seven compounds were obtained under the standard conditions. Pyridinium salts work as benzyl-group transfer reagents to promote the formation of the CBn–SSCN bond and thereby the construction of the triazine skeleton. A plausible mechanism

  报道了一种通过N-烷基吡啶鎓盐与NH 4 SCN在空气中反应合成6-烷硫基-1,3,5-三嗪-2,4-二胺的碘介导方法。在标准条件下获得了27种化合物。吡啶盐作为苄基转移试剂，促进 C Bn –S SCN键的形成，从而构建三嗪骨架。根据实验结果和文献调查，提出了一种合理的机制。