dichlorotetrakis(5-tert-butylpyrazole)iron | 228722-05-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: dichlorotetrakis(5-tert-butylpyrazole)iron
• 英文别名: 5-tert-butyl-1H-pyrazole;dichloroiron
• CAS: 228722-05-2
• 化学式: C₂₈H₄₈Cl₂FeN₈
• 分子量: 623.496
• InChiKey: MUBGRILCOYPTJL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  8.21
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  dichlorotetrakis(5-tert-butylpyrazole)iron 、 silver trifluoromethanesulfonate 以 四氢呋喃 为溶剂， 以33%的产率得到tetrakis(5-t-butylpyrazole)iron(II) bis(trifluoromethanesulfonate)
  参考文献：
  名称：

  Syntheses and characterization of tetrakis(5-tert-butylpyrazole) Fe(II) and Mn(II) complexes. Molecular structure of Fe(Pzt-Bu)4(OTF)2

  摘要：

  Dichlorotetrakis(5-t-butylpyrazole)iron (1), dichlorotetrakis(5-t-butylpyrazole) manganese (2), and tetrakis(5-t-butylpyrazole) iron(II) bis(trifluoromethanesulfonate) (3) were prepared and characterized. The crystal structure of 3 was determined from X-ray diffraction data. Complex 3 has a distorted octahedral structure with the two triflate ligands at mutually trans positions. Complexes 1 and 2 are mild catalysts for the selective epoxidation of styrene and norbornylene. In comparison, complex 3 is an efficient catalyst for the epoxidation of norbornylene, but promotes the oxidation of styrene predominantly to benzaldehyde. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(98)00363-5
• 作为产物：
  描述：

  iron(dichloride)*1.5(tetrahydrofuran) 、 thallium tert-butyltris(3-tert-butylpyrazol-1-yl)borate 以 丙酮 为溶剂， 以19%的产率得到dichlorotetrakis(5-tert-butylpyrazole)iron
  参考文献：
  名称：

  An unexpected deboronation of [tBuB(3-tBuC3H2N2)3]− in a reaction with iron(II) chloride, and the X-ray crystal structure of trans-FeCl2(tBuC3H3N2)4

  摘要：

  The reaction between FeCl2(THF)(1.5) and the sterically hindered thallium salt of tert-butyl-tris(3-tert-butylpyrazol-1-yl)borate, Tl[(BuB)-Bu-t(3-Bu-t-pz)(3)], gives the complex trans -FeCl2(Bu-t-pzH)(4) (1) as the only isolable product in 19% yield. Compound 1 has been crystallographically characterized and appears to be a typical high-spin octahedral iron(II) complex (mu(eff) = 5.1 +/- 0.3 BM). (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01178-7