1-perfluorocyclohexyl-4,4,4-trifluorobutane-1,3-dione | 157375-72-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: 1-perfluorocyclohexyl-4,4,4-trifluorobutane-1,3-dione
• 英文别名: 1-Undecafluorocyclohexyl-3-trifluoromethylpropan-1,3-dione；4,4,4-trifluoro-1-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)butane-1,3-dione
• CAS: 157375-72-9
• 化学式: C₁₀H₂F₁₄O₂
• 分子量: 420.102
• InChiKey: SJARYTKHGJKDEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  1-perfluorocyclohexyl-4,4,4-trifluorobutane-1,3-dione 、 在 H₂O 、 HCl 作用下， 以 水 为溶剂， 以45%的产率得到
  参考文献：
  名称：

  Synthesis of a new series of Nb(IV) β-diketonates with the Nb2S44+ core: crystal structure of Nb2S4(CF3COCHCOCH3)4

  摘要：

  [Nb2S4(aq)](4+), prepared by acidolysis of [Nb2S4(NCS)(8)](4-), reacts with beta-diketones in the presence of NH3 to form Nb2S4(beta-dike)(4). In this way, the following complexes were prepared: Nb2S4(acac)(4) (1), Hacac = CH3COCH2COCH3; Nb2S4(tfa)(4) (2), Htfa = CH3COCH2COCF3: Nb2S4(ptfa)(4) (3), Hptfa=t-BuCOCH2COCF3; Nb2S4(btfa)(4) (4). Hbtfa = PhCOCH2COCF3; Nb2S4(tta)(4) (5), Htta = C4H3SCOCH2COCF3; Nb2S4(dfhd)(4) (ii, Hdfhd = C3F7COCH2COCF3; Nb2S4(chf)(4) (7), Hchf = (C5F10)CFCOCH2COCF3 (1,1,1-trifluoro-4-perfluorecyclohexyl-2,4-butanedione). They were characterized by IR, Raman and electronic spectroscopy. For 2, the crystal: structure was solved. The crystals of 2 are monoclinic, a = 25.265(5), b = 8.195(1), c = 18.096(4) Angstrom, beta = 121.02(2)degrees, Z = 4, space group C2/C, R(R-w) = 0.0388(0.0733), Nb-Nb 2.879(1), S-S 2.008(4) Angstrom. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0020-1693(97)05932-x

文献信息

• Ivanova, E. V.; Drobot, D. V.; Kurykin, M. A., Russian Journal of Inorganic Chemistry, <hi>1994</hi>, vol. 39, p. 745 - 747
  作者：Ivanova, E. V.、Drobot, D. V.、Kurykin, M. A.

  DOI：——

  日期：——
• Synthesis of a new series of Nb(IV) β-diketonates with the Nb2S44+ core: crystal structure of Nb2S4(CF3COCHCOCH3)4
  作者：M. Sokolov、O. Gerasko、A. Virobets、V. Fedorov、KI. Hegetschweiler

  DOI：10.1016/s0020-1693(97)05932-x

  日期：1998.4

  [Nb2S4(aq)](4+), prepared by acidolysis of [Nb2S4(NCS)(8)](4-), reacts with beta-diketones in the presence of NH3 to form Nb2S4(beta-dike)(4). In this way, the following complexes were prepared: Nb2S4(acac)(4) (1), Hacac = CH3COCH2COCH3; Nb2S4(tfa)(4) (2), Htfa = CH3COCH2COCF3: Nb2S4(ptfa)(4) (3), Hptfa=t-BuCOCH2COCF3; Nb2S4(btfa)(4) (4). Hbtfa = PhCOCH2COCF3; Nb2S4(tta)(4) (5), Htta = C4H3SCOCH2COCF3; Nb2S4(dfhd)(4) (ii, Hdfhd = C3F7COCH2COCF3; Nb2S4(chf)(4) (7), Hchf = (C5F10)CFCOCH2COCF3 (1,1,1-trifluoro-4-perfluorecyclohexyl-2,4-butanedione). They were characterized by IR, Raman and electronic spectroscopy. For 2, the crystal: structure was solved. The crystals of 2 are monoclinic, a = 25.265(5), b = 8.195(1), c = 18.096(4) Angstrom, beta = 121.02(2)degrees, Z = 4, space group C2/C, R(R-w) = 0.0388(0.0733), Nb-Nb 2.879(1), S-S 2.008(4) Angstrom. (C) 1998 Elsevier Science S.A.