1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trione | 425639-05-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trione
• 英文别名: 1,1,2,2,8,8,9,9-Octafluorononane-3,5,7-trione
• CAS: 425639-05-0
• 化学式: C₉H₆F₈O₃
• 分子量: 314.132
• InChiKey: VZIFRAPVRSPCTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  51.2
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  邻苯二胺 、 1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trione 以 甲醇 为溶剂， 反应 0.25h， 以59%的产率得到3,3,4,4-tetrafluoro-1-[4-(1,1,2,2-tetrafluoromethyl)-1,3-dihydrobenzo[b][1,4]diazepin-(2Z)-ylidene]butan-2-one
  参考文献：
  名称：

  Synthesis and Tautomeric Equilibrium of Polyfluoroacyl-Containing 1,5-Benzodiazepines

  摘要：

  The reaction of bis(polyfluoroalkyl)-containing 1,3,5-triketones with o-phenylenediamine yielded 2-polyfluoroacylmethylene-4-polyfluoroalkyl-1,3- or 1,5-dihydro-1,5-benzodiazepines. The tautomeric equilibrium of the obtained benzodiazepines in CDCl3, CD3CN, DMSO, and DMF solution was studied.

  DOI：

  10.1007/s00706-003-0117-y
• 作为产物：
  描述：

  2,2,3,3-四氟丙酸甲酯 、 丙酮 在 lithium hydride 、 copper diacetate 、 溶剂黄146 、 硫酸 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 以76%的产率得到1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trione
  参考文献：
  名称：

  摘要：

  A preparative procedure was developed for the synthesis of polyfluoroalkyl-1,3,5-triketones by condensation of acetone or fluorinated methyl beta-diketones with methyl perfluorocarboxylates in the presence of LiH. In the case of CF3 substituents, the formation of triketone was accompanied by the formation of its cyclic hydrate, viz., of dihydroxytetrahydropyranone.

  DOI：

  10.1023/a:1014006806909

文献信息

• Heterospin complexes based on dinuclear CuII triketonate and nitroxides
  作者：V. I. Ovcharenko、S. V. Fokin、G. V. Romanenko、V. N. Ikorskii、R. Z. Sagdeev、D. S. Yachevskii、D. L. Chizhov、V. N. Charushin

  DOI：10.1007/s11172-006-0531-5

  日期：2006.11

  discrete bis[1-methyl-4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)-1H-pyrazole]-bis (μ2-1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trionato)dicopper(II) etherate (3) and bis[3-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl)pyridine]-bis (μ2-1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trionato)dicopper(II) (4) molecules. Each Cu atom of the dinuclear chelate fragment coordinates

  bis(μ2-1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trionato)dicopper(II) ([Cu2L2]) 与nitronyl nitrooxides 2-(1-甲基-1H-吡唑-4-基)-4,4,5,5-四甲基-4,5-二氢-1H-咪唑-1-氧基3-氧化物(2)和4,4,5,5-四甲基-2-(3-pyridinyl)-4,5-dihydro-1H-imidazole-1-oxyl 3-oxide (1) 合成和结构表征。复合物的晶体由离散的双 [1-methyl-4-(4,4,5,5-tetramethyl-3-oxide-1-oxyl-4,5-dihydro-1H-imidazol-2-yl) 形成-1H-吡唑]-双（μ2-1,1,2,2,8,8,9,9-octafluorononane-3,5,7-trionato）二铜（II）醚合物（3）和双[3-（
• ——
  作者：D. S. Yachevskii、D. L. Chizhov、V. G. Ratner、K. I. Pashkevich

  DOI：10.1023/a:1014006806909

  日期：——

  A preparative procedure was developed for the synthesis of polyfluoroalkyl-1,3,5-triketones by condensation of acetone or fluorinated methyl beta-diketones with methyl perfluorocarboxylates in the presence of LiH. In the case of CF3 substituents, the formation of triketone was accompanied by the formation of its cyclic hydrate, viz., of dihydroxytetrahydropyranone.
• Synthesis and Tautomeric Equilibrium of Polyfluoroacyl-Containing 1,5-Benzodiazepines
  作者：Danil S. Yachevskii、Dmitry L. Chizhov、Mikhail I. Kodess、Kazimir I. Pashkevich

  DOI：10.1007/s00706-003-0117-y

  日期：2004.1.1

  The reaction of bis(polyfluoroalkyl)-containing 1,3,5-triketones with o-phenylenediamine yielded 2-polyfluoroacylmethylene-4-polyfluoroalkyl-1,3- or 1,5-dihydro-1,5-benzodiazepines. The tautomeric equilibrium of the obtained benzodiazepines in CDCl3, CD3CN, DMSO, and DMF solution was studied.