| 404028-84-8

• CAS: 404028-84-8
• 化学式: C₂₆H₃₁F₅Zr
• 分子量: 529.748
• InChiKey: CFHRZISJIURVPO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  (η5-pentamethylcyclopentadienyl)Zr(o-C6F4H)H 、 氟化氢吡啶 以 正戊烷 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  Formation of Tetrafluorobenzyne by β-Fluoride Elimination in Zirconium-Perfluorophenyl Complexes

  摘要：

  Cp*2ZrH2 (CP* = pentamethylcyclopentadienyl) and Hg(C6F5)(2) react in pentane to form Cp*Zr-2(C6F5)H in high yield at room temperature. Cp*Zr-2(C6F5)H reacts intramolecularly at 120 degreesC under an atmosphere of H-2 to give Cp*Zr-2(o-C6F4H)F quantitatively by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-H bond. Under vacuum, CP*Zr-2(C6F5)H decomposes into a mixture of CP*Zr-2(o-C6F4H)F and the ring methyl C-H activated product, Cp*(Fv)Zr(C6F5) (Fv = tetramethylfulvene). Upon further heating, Cp*(Fv)Zr(C6F5) reacts to form the novel complex Cp*(C5Me4CH2(C6F4))ZrF, formed by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-CH2 bond.

  DOI：

  10.1021/om010888f