| 1142382-38-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• CAS: 1142382-38-4
• 化学式: C₂₂H₂₄N₂O₂
• 分子量: 348.445
• InChiKey: SNJFEUFYVMDALD-UHFFFAOYSA-N

物化性质

• 熔点：
  192-194 °C(Solvent: Ethanol)
• 沸点：
  514.5±52.0 °C(predicted)
• 密度：
  1.08±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.08
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  44.12
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  丙烯酸叔丁酯 、 1-乙基-2-(4-溴苯基)苯并咪唑 在 trans-[Pd(CH3CO2)2(1,3-diisopropylbenzimidazolin-2-ylidene)]2(μ-1,2,4-trimethyltriazolidin-3,5-diylidene) 、 四丁基溴化铵 、 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以90%的产率得到
  参考文献：
  名称：

  Dipalladium Complexes with Triazolidin-Diylidene Bridges and Their Catalytic Activities

  摘要：

  The 1,2,4-trimethyltriazolidin-3,5-diylidene (ditz) bridged dipalladium heterotetracarbene complex [PdBr2(Pr-i(2)-birny)]2(mu-ditz) (3) (Pr-i(2)-bimy = 1,3-diisopropylbenzimidazolin-2-ylidene) was prepared by Ag carbene transfer involving the 1,2,4-trimethyltriazolium dication (C), Ag2O, and the precursor complex Pr-i(2)-bimyH)[PdBr3(Pr-i(2)-bimy)] (2). Bromido substitution of 3 with AgO2CCH3 and AgO2CCF3 afforded the carboxylato complexes [Pd(O2CCH3)(2)('Pr(2)bimy)](2)(p-ditz) (4) and [Pd(O2CCF3)(2)(Pr-i(2)-bimy)](2)(y-ditz) (5). Multinuclei NMR spectroscopies and X-ray diffraction analyses showed that the all-trans isomers of (3), 4, and 5 are the predominant products in all three cases. In addition, the decomposition product of complex 4, trans-[Pd(O2CCH3)(2)(Pr-i(2)-bimy)(2)] (trans-6) was structurally determined by X-ray crystallography. A comparative catalytic study revealed the superiority of complexes (3), 4, and 5 over the previously reported mononuclear bis(benzimidazolin-2-ylidine) complexes without ditz bridges in the Mizoroki Heck coupling reaction. Overall, complex 4 bearing acetato coligands showed the best catalytic performance.

  DOI：

  10.1021/om3003625