2,5-di(2,4-xylyl)pyrrole | 409365-53-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2,5-di(2,4-xylyl)pyrrole
• 英文别名: 2,5-bis(2,4-dimethylphenyl)-1H-pyrrole
• CAS: 409365-53-3
• 化学式: C₂₀H₂₁N
• 分子量: 275.393
• InChiKey: FPVMGNAFWSDNNT-UHFFFAOYSA-N

物化性质

• 沸点：
  424.9±14.0 °C(Predicted)
• 密度：
  1.045±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  15.8
• 氢给体数：
  1
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  四(二甲氨基)锆 、 2,5-di(2,4-xylyl)pyrrole 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Structures of Zirconium−Pyrrolyl Complexes:  Computational Analysis of the Factors That Influence the Coordination Modes of Pyrrolyl Ligands

  摘要：

  The first series of structurally characterized zirconium complexes that feature both eta(1)- and eta(5)-pyrrolyl coordination modes is reported. Specifically, 2,5-diaryl-pyrrolyl [pyr(Ar2)] ligands (Ar = Ph, 2,4-Xyl) have,been used to prepare [pyr(Ar2)]Zr(NMe2)(3)(NMe2H), [pyr(Ar2)]Zr-(NMe2)(3), [pyr(Ar2)]Zr(NMe2)I-2, and [eta(5)-pyr(Ar2)](2)ZrCl2. DFT calculations indicate that the relative stabilities of the various coordination modes are influenced by both steric factors and the Lewis acidity of the metal center.

  DOI：

  10.1021/om011006f
• 作为产物：
  描述：

  2-溴-1-(2,4-二甲基苯基)乙酮 在 titanium(IV) isopropylate 、 ammonium acetate 、 溶剂黄146 作用下， 以 四氯化碳 为溶剂， 反应 1.0h， 生成 2,5-di(2,4-xylyl)pyrrole
  参考文献：
  名称：

  摘要：

  2,5-Di(2,4-xylyl)pyrrole, [pyr(2)(2,5-Xyl)]H, has been synthesized by reaction of the diketone [XylC(O)CH2](2) with NH4OAc in AcOH; the diketone itself is obtained by condensation of XylC(O)Me with XylC(O)CH2Br in the presence of Ti(OPri)(4). The molecular structures of both [pyr(2)(2,5-Ph)]H and [pyr(2)(2,5-Xyl)]H have been determined by single crystal X-ray diffraction, thereby demonstrating that an ortho methyl substituent increases the dihedral angle between the aryl and pyrrolyl groups from 14.5degrees in [pyr(2)(2,5-Ph)]H to 24.1degrees in [pyr(2)(2,5-Xyl)]H.

  DOI：

  10.1023/a:1020239919672