3-(2,3,4,5,6-Pentamethylphenyl)-3-phenylprop-2-enoic acid | 865103-46-4

• 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: 3-(2,3,4,5,6-Pentamethylphenyl)-3-phenylprop-2-enoic acid
• CAS: 865103-46-4
• 化学式: C₂₀H₂₂O₂
• 分子量: 294.393
• InChiKey: RDCNUPWIGBAXIQ-UHFFFAOYSA-N

物化性质

• 沸点：
  425.5±40.0 °C(Predicted)
• 密度：
  1.078±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  五甲基苯 、 苯丙炔酸 在 C₃₄H₃₀N₆O₄Pd₂ 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以68%的产率得到3-(2,3,4,5,6-Pentamethylphenyl)-3-phenylprop-2-enoic acid
  参考文献：
  名称：

  Synthesis and Structure of 1,4-Diphenyl-3-methyl-1,2,3-triazol-5-ylidene Palladium Complexes and Application in Catalytic Hydroarylation of Alkynes

  摘要：

  An abnormal or mesoionic N-heterocyclic carbene (NHC), namely 1,4-diphenyl-3-methyl-1,2,3-triazol-S-ylidene (Tz), formed from 1,4-diphenyl-3-methyl-1,2,3-triazolium iodide and silver oxide, gave the corresponding silver carbene complex. The transmetalation reaction of the silver carbene complex with PdCl(2)(CH(3)CN)(2) gave a trans mononuclear complex, [(Tz)(2)PdCl(2)]. Reaction of the silver carbene complex with Pd(OAc)(2) gave an acetate-bridged binuclear complex in which the palladium had undergone a C-H insertion at the ortho position of the phenyl group attached to the triazole nitrogen (1-position). The structures of these two complexes Were established by single-crystal XRD data and spectroscopic data. The acetate complex was used as a catalyst for the stereoselective hydroarylation of alkynes.

  DOI：

  10.1021/om1011984