1-benzyl-3-(2-(bromomethyl)benzyl)-1H-benzo[d]imidazol-3-ium bromide | 1582233-21-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-benzyl-3-(2-(bromomethyl)benzyl)-1H-benzo[d]imidazol-3-ium bromide
• CAS: 1582233-21-3
• 化学式: Br*C₂₂H₂₀BrN₂
• 分子量: 472.222
• InChiKey: KWIYTFKHNMDXPN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.92
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  8.81
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1-benzyl-3-(2-(bromomethyl)benzyl)-1H-benzo[d]imidazol-3-ium bromide 以 二甲基亚砜 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and Catalytic Studies in Aqueous Mizoroki–Heck Reactions

  摘要：

  Oxidation of easily accessible thiolato-functionalized dinuclear Pd(II) NHC complexes 1-3 by Oxone gave rise to sulfonate-NHC complexes 4-6. This represents the first template-directed approach to NHC complexes bearing sulfonate functions, where the sulfur atoms undergo a six-electron oxidation, changing their oxidation states from -II to +IV. The catalytic activities of water-soluble 4-6 were also tested in aqueous Mizoroki-Heck reactions.

  DOI：

  10.1021/om500140g
• 作为产物：
  描述：

  1-benzyl-1H-benzo[d]imidazole 、 1,2-二(溴甲基)苯 以 甲苯 为溶剂， 以38%的产率得到1-benzyl-3-(2-(bromomethyl)benzyl)-1H-benzo[d]imidazol-3-ium bromide
  参考文献：
  名称：

  Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and Catalytic Studies in Aqueous Mizoroki–Heck Reactions

  摘要：

  Oxidation of easily accessible thiolato-functionalized dinuclear Pd(II) NHC complexes 1-3 by Oxone gave rise to sulfonate-NHC complexes 4-6. This represents the first template-directed approach to NHC complexes bearing sulfonate functions, where the sulfur atoms undergo a six-electron oxidation, changing their oxidation states from -II to +IV. The catalytic activities of water-soluble 4-6 were also tested in aqueous Mizoroki-Heck reactions.

  DOI：

  10.1021/om500140g