pyrazolinium bromide | 27981-65-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: pyrazolinium bromide
• 英文别名: 1H-pyrazol-1-ium;bromide
• CAS: 27981-65-3
• 化学式: BrH*C₃H₄N₂
• 分子量: 148.99
• InChiKey: HZFIOFGZCRLYOH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.17
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.9
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  pyrazolinium bromide 、 三溴化铊 以 氢溴酸 为溶剂， 生成 [pyrazolinium]3[TlBr4]2Br
  参考文献：
  名称：

  hall化学中的结构多样性。第六部分†

  摘要：

  Abstractmagnified imageNew bromothallate(III) complexes have been synthesized using eleven organoammonium cations related to others employed previously. The crystal structure determinations of eight of these have been performed. The diethylenetriammonium cation yields the first compound containing [TlBr6]3− as the only anionic species, while the N,N,N′,N″,N″‐pentamethyldiethylenetriammonium cation gave a mixed salt containing discrete [TlBr4]− and Br− ions, in which the [TlBr4]− unit does not participate in hydrogen bonding. In the pyrazolinium mixed salt, both the [TlBr4]− and Br− ions are hydrogen‐bonded to cations and disposed in an arrangement similar to a [Tl2Br9]3− unit. The triethylenediammonium dication gives a compound in which a highly distorted trigonal bipyramidal [TlBr5]2− system is present, while the 1‐benzylpiperazinium compound also shows a very weak [TlBr4]− and Br− interaction. Six other monovalent cations provided [TlBr4]− derivatives that were characterized either crystallographically or via their Raman spectra. In a comprehensive structural summary, the various interactions between cations and bromothallate(III) anionic groupings, giving rise to the structural diversity described in this and previous reports, are discussed in terms of the cation charge, quaternization and steric influence, NH⋅⋅⋅Br hydrogen bonding, and secondary bonds present in the compounds.

  DOI：

  10.1002/hlca.200800316

文献信息

• Structural Diversity in Thallium Chemistry. Part VI
  作者：Anthony Linden、Alexander Petridis、Bruce D. James

  DOI：10.1002/hlca.200800316

  日期：2009.1

  Abstractmagnified imageNew bromothallate(III) complexes have been synthesized using eleven organoammonium cations related to others employed previously. The crystal structure determinations of eight of these have been performed. The diethylenetriammonium cation yields the first compound containing [TlBr6]3− as the only anionic species, while the N,N,N′,N″,N″‐pentamethyldiethylenetriammonium cation gave a mixed salt containing discrete [TlBr4]− and Br− ions, in which the [TlBr4]− unit does not participate in hydrogen bonding. In the pyrazolinium mixed salt, both the [TlBr4]− and Br− ions are hydrogen‐bonded to cations and disposed in an arrangement similar to a [Tl2Br9]3− unit. The triethylenediammonium dication gives a compound in which a highly distorted trigonal bipyramidal [TlBr5]2− system is present, while the 1‐benzylpiperazinium compound also shows a very weak [TlBr4]− and Br− interaction. Six other monovalent cations provided [TlBr4]− derivatives that were characterized either crystallographically or via their Raman spectra. In a comprehensive structural summary, the various interactions between cations and bromothallate(III) anionic groupings, giving rise to the structural diversity described in this and previous reports, are discussed in terms of the cation charge, quaternization and steric influence, NH⋅⋅⋅Br hydrogen bonding, and secondary bonds present in the compounds.