pentakis(trifluoromethyl)benzene | 53812-60-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: pentakis(trifluoromethyl)benzene
• 英文别名: 1,2,3,4,5-Penta-(trifluormethyl)-benzol；Pentakis-(trifluormethyl)-benzol；1,2,3,4,5-Pentakis(trifluoromethyl)benzene
• CAS: 53812-60-5
• 化学式: C₁₁HF₁₅
• 分子量: 418.105
• InChiKey: SAZFLRVNDYXRND-UHFFFAOYSA-N

物化性质

• 沸点：
  123.4±35.0 °C(Predicted)
• 密度：
  1.626±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  pentakis(trifluoromethyl)benzene 在 氨 作用下， 生成 2,4,5-Tris-trifluoromethyl-isophthalonitrile
  参考文献：
  名称：

  Yagupol'skii,L.M. et al., Journal of Organic Chemistry USSR (English Translation), 1977, vol. 13, p. 2221 - 2223

  摘要：

  DOI：
• 作为产物：
  描述：

  3-碘-1,2,4,5-四甲基苯 在 铜 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 pentakis(trifluoromethyl)benzene
  参考文献：
  名称：

  Lukmanov,V.G. et al., Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 2019

  摘要：

  DOI：

文献信息

• ORGANOMETALLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING ORGANOMETALLIC COMPOUND, AND DIAGNOSTIC COMPOSITION INCLUDING ORGANOMETALLIC COMPOUND
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20210155647A1

  公开（公告）日：2021-05-27

  Provided are an organometallic compound represented by Formula 1, an organic light-emitting device including the organometallic compound, and a diagnostic composition including the organometallic compound: M(L 1 ) n1 (L 2 ) n2 Formula 1 wherein, in Formula 1, M, L 1 , L 2 , n1 and n2 may each be understood by referring to the descriptions thereof provided herein.

  提供了一个由公式1表示的有机金属化合物，包括该有机金属化合物的有机发光器件，以及包括该有机金属化合物的诊断组合物：M（L1）n1（L2）n2 在公式1中，M、L1、L2、n1和n2可以通过参考此处提供的描述来理解。
• Pentakis(trifluoromethyl)phenyl, a Sterically Crowded and Electron-withdrawing Group:  Synthesis and Acidity of Pentakis(trifluoromethyl)benzene, -toluene, -phenol, and -aniline
  作者：Agnes Kütt、Valeria Movchun、Toomas Rodima、Timo Dansauer、Eduard B. Rusanov、Ivo Leito、Ivari Kaljurand、Juta Koppel、Viljar Pihl、Ivar Koppel、Gea Ovsjannikov、Lauri Toom、Masaaki Mishima、Maurice Medebielle、Enno Lork、Gerd-Volker Röschenthaler、Ilmar A. Koppel、Alexander A. Kolomeitsev

  DOI：10.1021/jo702513w

  日期：2008.4.1

  potassium pentakis(trifluoromethyl)phenoxide along with hexakis(trifluoromethyl)benzene and pentakis(trifluoromethyl)benzene in a combined yield of 80%. A possible reaction pathway explaining the formation of pentakis(trifluoromethyl)phenoxide is proposed. Pentakis(trifluoromethyl)phenol gives rise to easily functionalized pentakis(trifluoromethyl)chlorobenzene and pentakis(trifluoromethyl)aniline. Pertrifluoromethylation

  提出了一种功能化的五（三氟甲基）苯基（C 6（CF 3）5）衍生物的一般路线，这是设计新颖稳定的卡宾，自由基，超强酸，弱配位阴离子和其他实际和理论上有用的物种的有前途的组成部分。这种全三氟甲基化途径是通过方便地预生成的（三氟甲基）铜（CF 3通过添加1,3-二甲基-2-咪唑啉酮（DMI）来稳定DMF中的Cu）物种。这些物质在环境温度下与六碘苯反应，得到五（三氟甲基）苯酚钾以及六（三氟甲基）苯和五（三氟甲基）苯，合计产率为80％。提出了可能的解释五（三氟甲基）苯酚五氧化物形成的反应途径。五（三氟甲基）苯酚产生易于官能化的五（三氟甲基）氯苯和五（三氟甲基）苯胺。五碳五氯苯和五碳五甲苯的全三氟甲基化分别允许直接获得五（三氟甲基）氯苯和五（三氟甲基）甲苯。几个C 6（CF 3）的XRD结构确定了5个导数并将其与计算的结构进行比较。由于空间拥挤，所有C 6（CF 3）5衍生物中的芳环都明显变形。已经
• Pentakis(trifluoromethyl)benzenediazonium Cation: A Useful Building Block for the Syntheis of Trifluoromethyl-Substituted Derivatives
  作者：Agnes Kütt、Franz Werner、Ivari Kaljurand、Ivo Leito、Ilmar A. Koppel

  DOI：10.1002/cplu.201300160

  日期：2013.9

  The sterically crowded, highly electron-deficient diazonium salt C6 (CF3 )5 N2 + BF4 - has been synthesized and sample dediazotization reactions were carried out. New compounds, C6 (CF3 )5 I, C6 (CF3 )5 NO2 , and C6 (CF3 )5 NO were isolated and identified. Also, a more convenient route to C6 (CF3 )5 NH2 that gave good yield was achieved.

  合成了空间拥挤，高度电子不足的重氮盐C6（CF3）5 N2 + BF4-，并进行了样品脱氮反应。分离并鉴定了新化合物C6（CF3）5 I，C6（CF3）5 NO2和C6（CF3）5 NO。而且，获得了产生良好产率的更方便的制备C 6（CF 3）5 NH 2的途径。
• ORGANOMETALLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING THE SAME, AND ELECTRONIC APPARATUS INCLUDING THE ORGANIC LIGHT-EMITTING DEVICE
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20220013734A1

  公开（公告）日：2022-01-13

  An organometallic compound represented by Formula 1: M(L 1 ) n1 (L 2 ) n2 Formula 1 In Formula 1, M is a transition metal; L 1 is a ligand represented by Formula 2 as disclosed herein; L 2 is a monodentate ligand, a bidentate ligand, a tridentate ligand, or a tetradentate ligand; n1 is 1, 2, or 3, wherein, when n1 is 2 or greater, ligands L 1 are identical to or different from each other; and n2 is 0, 1, 2, 3, or 4, wherein, when n2 is 2 or greater, ligands L 2 are identical to or different from each other.
• HETEROCYCLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING HETEROCYCLIC COMPOUND, AND ELECTRONIC APPARATUS INCLUDING ORGANIC LIGHT-EMITTING DEVICE
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20220204453A1

  公开（公告）日：2022-06-30

  Provided are a heterocyclic compound represented by Formula 1 and Formula 2, an organic light-emitting device including the heterocyclic compound, and an electronic apparatus including the organic light-emitting device: wherein, in Formula 1 and Formula 2, the substituents may be understood by referring to the detailed description.