1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one | 62773-05-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one
• 英文别名: 2,2-dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octadione；6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-octane-3,5-dione 4,5-enol tautomer；6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyl-oct-4-en-3-one
• CAS: 62773-05-1
• 化学式: C₁₀H₁₁F₇O₂
• 分子量: 296.185
• InChiKey: DCPYXGMLIRLWSP-UHFFFAOYSA-N

物化性质

• 沸点：
  227.5±40.0 °C(Predicted)
• 密度：
  1.346±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  氨基甲酰基胍 、 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one 以 乙醇 为溶剂， 反应 2.0h， 以22%的产率得到Carbamoylguanidinium-1,1,1,2,2,3,3-heptafluor-7,7-dimethyl-4-octen-6-on-4-olat
  参考文献：
  名称：

  Kreutzberger; Schimmelpfennig, Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 2, p. 288 - 290

  摘要：

  DOI：

文献信息

• Verzweigtkettig substituierte Trifluormethylpyrimidine
  作者：Alfred Kreutzberger、Uwe-Hartmut Tesch

  DOI：10.1002/ardp.19773100113

  日期：——

  Unter den zu den Pyrimidinderivaten 3a–3c führenden Reaktionsbedingungen der Kondensation des O‐Methyl‐isoharnstoff‐sulfats (1a) mit den β‐Diketonen 2a–2c können auch die β‐Diketonen 2d–2g zur Synthese der Pyrimidinabkömmlinge 3g, 3i, 3k und 3m, die sich durch einen in 4‐Stellung haftenden verzweigtkettigen Substituenten auszeichnen, eingesetzt werden. Aus den entsprechenden Umsetzungen des S‐Meth

  在O-甲基-异脲硫酸盐(1a)与β-二酮2a-2c缩合生成嘧啶衍生物3a-3c的反应条件下，β-二酮2d-2g也可用于合成嘧啶可以使用衍生物 3g、3i、3k 和 3m，其特征是在 4-位有支链取代基。2-（甲硫基）嘧啶 3d、3e、3f、3h、3j、3l 和 3n 由 S-甲基-异硫脲硫酸盐 1b 与 2a-2g 的相应反应产生。1a 或 1b 与 7,7-二甲基-1,1,1,2,2,3,3-七氟-4,6-辛二酮 (4) 的反应得到加成产物 5a 和 5b。
• Synthesis, structural characterization, and initial electroluminescent properties of bis-cycloiridiated complexes of 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine
  作者：Alex S. Ionkin、Ying Wang、William J. Marshall、Viacheslav A. Petrov

  DOI：10.1016/j.jorganchem.2007.06.026

  日期：2007.10

  A series of bis-cyclometalated Ir(III) complexes (8-10, 12, 15, 17, 19, 21, 23, 25, 28, 29 and 33) bearing two chromophoric N boolean AND C cyclometalated ligands derived from 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine (1) and a third nonchromophoric ligand has been synthesized. A palladium-catalyzed cross-coupling reaction between 2-chloro-4-methylpyridine (2) and 3,5-bis(trifluoromethyl)phenylboronic acid (3) was used to prepare 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine (1). Cyclometalation of (1) by IrCl3 was carried out in (MeO)(3)P = O, with the formation of chloro-bridged dimer [N boolean AND C](2)Ir(mu-Cl)(2)Ir[C boolean AND N](2) (8). Reaction of (8) with lithium 2,4-pentanedionate, lithium 2,2,6,6-tetramethyl-heptane-3,5-dionate (13), dipivaloyltrimethylsilylphosphine (14), 2,2-dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octadione (16), 1,1,1,3,3,3-hexafluoro-2-pyridin-2-yl-propan-2-ol (18), 1,1,1,3,3,3-hexafluoro-2-pyrazol-1-ylmethyl-propan-2-ol (20), 2-diphenylphosphanylethanol (22), and 1-diphenylphosphanylpropan-2-ol (24), afforded octahedral iridium complexes 9, 12, 15, 17, 19, 21, 23 and 25, respectively. Complex 10, which contains three different ligands (L-1 = N boolean AND C of 1; L-2 = N boolean AND C of 4,4'-dimethyl-[2,2']bipyridinyl 4; L-3 = O boolean AND O of 2,4-pentanedione), and complex 11, which contains no cyclometalated ligands (L-1 = 4; L-2 = L-3 = Cl; L-4 = O boolean AND O of 2,4-pentanedione) were also isolated as minor products in a one-pot reaction between a 94:5 mixture of I and 4, IrCl3 and lithium 2,4-pentanedionate. Reaction of 8 with diphenylphosphanylmethanol (27) in 1,2-dichloroethane unexpectedly led to complexes 28 and 29. The reactions of 8 with benzoylformic acid resulted in the formation of hydroxyl-bridged dimer [N boolean AND C](2)Ir(mu-OH)(2)Ir[C boolean AND N](2) (33). According to X-ray analyses, Ir-to-Ir distances in the crystal cell increase from 6.86 angstrom for 10 to 13.31 angstrom for 33. The angle theta, which represents the twisting of two cyclometalated C-Ir-N planes relative to each other, varies from 97.5 degrees for 21 to 90.76 for complex 28. OLED devices were fabricated from several Ir complexes and preliminary results are discussed. (C) 2007 Elsevier B.V. All rights reserved.
• Dynamic nuclear magnetic resonance study of the mercury keto-enol tautomerization in bis(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octanedion-5-yl)mercury
  作者：Richard H. Fish

  DOI：10.1021/ja00828a020

  日期：1974.10
• Kreutzberger; Schimmelpfennig, Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 2, p. 288 - 290
  作者：Kreutzberger、Schimmelpfennig

  DOI：——

  日期：——