4-(3,4,5-三氟苯基)环己酮 | 160148-05-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(3,4,5-三氟苯基)环己酮
• 英文名称: 4-(3',4',5'-trifluorophenyl)cyclohexanone
• 英文别名: 4-(3,4,5-Trifluorophenyl)cyclohexan-1-one
• CAS: 160148-05-0
• 化学式: C₁₂H₁₁F₃O
• 分子量: 228.214
• InChiKey: OTWYGOFXXZVJAK-UHFFFAOYSA-N

物化性质

• 沸点：
  279.2±40.0 °C(Predicted)
• 密度：
  1.269±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(3,4,5-三氟苯基)环己酮 在 甲酸 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 21.0h， 生成 4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
  参考文献：
  名称：

  Nematic Liquid Crystals with a Tetrafluoroethylene Bridge in the Mesogenic Core Structure

  摘要：

  A dramatic increase of the clearing temperatures of liquid crystals based on bis(cyclohcxyl)ethane 1 by 50 to 70 K can be achieved by the perfluorination of the central ethylene link. Conformational analysis indicates that this effect is due to the increased rigidity of the mesogenic core structure and to the suppression of conformers with a bent shape. Materials based on bis(cylohexyl)tetrafluoroethane 2 might play a crucial role as materials for the next generation of active matrix LCDs with reduced power consumption.

  DOI：

  10.1021/ja010024l
• 作为产物：
  描述：

  1,1-ethylenedioxy4-(3',4',5'-trifluorophenyl)-cyclohexane 在 甲酸 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 生成 4-(3,4,5-三氟苯基)环己酮
  参考文献：
  名称：

  Cyclohexane derivative

  摘要：

  本发明提供了一种具有分子末端烯基基团且粘度低的新型液晶材料。当该化合物添加到显示元件中时，能够降低所得到的显示元件的阈值电压。该化合物由式（I）表示，其中X为F原子，三氟甲基基团，三氟甲氧基团或二氟甲氧基团，--A--为1,4-环己基或1,4-苯基，--B--为1,4-环己基，l为0、1或2，m为0、1或2，l+m≥1，Z为--CH2CH2--或单键，n为0到4的整数，R为H原子或1-7C的线性或支链烷基，当R为烷基时，双键具有反式构型。本发明的化合物适用于STN显示元件的液晶材料，并且具有化学稳定性；因此，可以制备具有优异的多重复特性和能够实现低电压驱动的组合物。

  公开号：

  US05382379A1

文献信息

• Diene derivative
  申请人：Chisso Corporation

  公开号：US05609791A1

  公开（公告）日：1997-03-11

  A novel liquid crystal material having a carbon chain containing a conjugated diene as a terminal substituent of the molecule and exhibiting superior characteristics is provided, which is a diene derivative expressed by the formula (I) ##STR1## wherein R and R' each independently represent 1-5C alkyl; A and B each independently represent 1,4-cyclohexylene or 1,4-phenylene; n is 0 or 1; m is an integer of 0 to 2; X and X' each independently represent H atom or F atom when A is 1,4-phenylene or represent H atom when A is 1,4-cyclohexylene; Y is alkyl, halogen or CN, alkoxy, methyl group substituted by 1-3 halogen atoms or trihaloalkoxy when A is 1,4-phenylene, or represent alkyl, alkoxy, methyl group substituted by 1-3 halogen atoms or trihaloalkoxy when A is 1,4-cyclohexylene; and R and R' are not simultaneously alkyl chain of 4 or more carbon atoms. The compound of the present invention has a generally usable viscosity and a high NI point and a high elastic constant ratio; hence the liquid crystal composition, particularly the liquid crystal composition for STN, containing the compound of the present invention exhibits improved characteristics as compared with the conventional ones.

  本发明提供了一种具有碳链的新型液晶材料，其末端取代基包含共轭二烯，并表现出优越的特性，该二烯衍生物由式(I)表示， 其中R和R'分别独立表示1-5C烷基；A和B分别独立表示1,4-环己基或1,4-苯基；n为0或1；m为0到2的整数；X和X'分别表示H原子或F原子，当A为1,4-苯基时，或表示H原子，当A为1,4-环己基时；Y为烷基、卤素或CN、烷氧基、被1-3个卤原子取代的甲基基团或三卤代烷氧基，当A为1,4-苯基时，或表示烷基、烷氧基、被1-3个卤原子取代的甲基基团或三卤代烷氧基，当A为1,4-环己基时；且R和R'不同时为4个或更多碳原子的烷基链。 本发明的化合物具有通常可用的粘度、高NI点和高弹性常数比，因此，包含本发明化合物的液晶组合物，特别是STN的液晶组合物，与传统的液晶组合物相比，表现出改善的特性。
• Dioxane derivatives, liquid-crystal compositions containing the same, and liquid-crystal display devices made by using the same
  申请人：Chisso Corporation

  公开号：US06235355B1

  公开（公告）日：2001-05-22

  The present invention provides liquid crystalline compounds having a high voltage holding ratio and a remarkably high &Dgr;&egr; value, electric and chemical stability, and having good compatibility with known liquid crystalline compounds, liquid crystal compositions containing the compound, and liquid crystal display devices constituted by using the compounds. The liquid crystalline compounds of the present invention are particular dioxane derivatives represented by general formula (1). Further, the present invention relates to liquid crystal compositions characterized in that the compositions comprise at least one of the derivatives, and liquid crystal display devices constituted by using the compositions.

  本发明提供了具有高电压保持比和显著高&Dgr;&egr;值、电化学稳定性以及与已知液晶化合物良好相容性的液晶化合物，包含该化合物的液晶组合物以及使用该化合物构成的液晶显示装置。本发明的液晶化合物是一种特定的二噁烷衍生物，由通式（1）表示。此外，本发明涉及到液晶组合物的特征在于组合物至少包括该衍生物之一，以及使用该组合物构成的液晶显示装置。
• Deuterated TEKPol Biradicals and the Spin‐Diffusion Barrier in MAS DNP
  作者：Amrit Venkatesh、Gilles Casano、Yu Rao、Federico De Biasi、Frédéric A. Perras、Dominik J. Kubicki、Didier Siri、Sébastien Abel、Hakim Karoui、Maxim Yulikov、Olivier Ouari、Lyndon Emsley

  DOI：10.1002/anie.202304844

  日期：2023.8

  The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transport of hyperpolarization to the bulk via ¹H‐¹H spin diffusion. The efficiency of these steps is critical to obtain high sensitivity gains, but the pathways for polarization transfer in the region near the unpaired electron spins are unclear. Here we report a series of seven deuterated and one fluorinated TEKPol biradicals to probe the effect of deprotonation on MAS DNP at 9.4 T. The experimental results are interpreted with numerical simulations, and our findings support that strong hyperfine couplings to nearby protons determine high transfer rates across the spin diffusion barrier to achieve short build‐up times and high enhancements. Specifically, ¹H DNP build‐up times increase substantially with TEKPol isotopologues that have fewer hydrogen atoms in the phenyl rings, suggesting that these protons play a crucial role transferring the polarization to the bulk. Based on this new understanding, we have designed a new biradical, NaphPol, which yields significantly increased NMR sensitivity, making it the best performing DNP polarizing agent in organic solvents to date.

  摘要 动态核极化（DNP）大大提高了核磁共振光谱的灵敏度。在 DNP 中，极化从极化剂的未配对电子转移到附近的质子自旋。在固体中，这种转移之后会通过 1H-1H 自旋扩散将超极化传输到体中。这些步骤的效率对于获得高灵敏度增益至关重要，但在未配对电子自旋附近区域的极化转移途径尚不清楚。在此，我们报告了一系列七种氚代和一种氟代 TEKPol 双拉子化合物，以探究 9.4 T 下去质子化对 MAS DNP 的影响。我们的研究结果证明，与附近质子的强超线性耦合决定了跨越自旋扩散屏障的高转移率，从而实现了短的建立时间和高的增强效果。具体来说，苯环中氢原子数较少的 TEKPol 同素异形体的 1H DNP 积累时间会大幅增加，这表明这些质子在将极化转移到体中起着至关重要的作用。基于这一新的认识，我们设计了一种新的双环戊二烯 NaphPol，其 NMR 灵敏度显著提高，是迄今为止有机溶剂中性能最好的 DNP 极化剂。
• Polycyclic diene derivatives
  申请人：Chisso Corporation

  公开号：EP0563982A2

  公开（公告）日：1993-10-06

  A novel liquid crystal material having a carbon chain containing a conjugated diene as a terminal substituent of the molecule and exhibiting superior characteristics is provided, which is a diene derivative expressed by the formula (I) wherein R and R' each independently represent 1-5C alkyl; A and B each independently represent 1,4-cyclohexylene or 1,4-phenylene; n is 0 or 1; m is an integer of 0 to 2; X and X' each independently represent H atom or F atom when A is 1,4-phenylene or represent H atom when A is 1,4-cyclohexylene; Y is alkyl, halogen or CN, alkoxy, methyl group substituted by 1-3 halogen atoms or trihaloalkoxy when A is 1,4-phenylene, or represent alkyl, alkoxy, methyl group substituted by 1-3 halogen atoms or trihaloalkoxy when A is 1,4-cyclohexylene; and R and R' are not simultaneously alkyl chain of 4 or more carbon atoms. The compound of the present invention has a generally usable viscosity and a high NI point and a high elastic constant ratio; hence the liquid crystal composition, particularly the liquid crystal composition for STN, containing the compound of the present invention exhibits improved characteristics as compared with the conventional ones.

  本发明提供了一种新型液晶材料，其碳链含有共轭二烯作为分子的末端取代基，具有优异的特性，它是由式 (I) 表示的二烯衍生物 其中 R 和 R'各自独立地代表 1-5C 烷基；A 和 B 各自独立地代表 1，4-环己烯或 1，4-亚苯基；n 为 0 或 1；m 为 0 至 2 的整数；X 和 X'各自独立地代表 H 原子或 F 原子（当 A 为 1，4-亚苯基时）或代表 H 原子（当 A 为 1，4-环己烯时）；Y是烷基、卤素或CN、烷氧基、被1-3个卤素原子或三卤代烷氧基取代的甲基（当A为1,4-亚苯基时），或代表烷基、烷氧基、被1-3个卤素原子或三卤代烷氧基取代的甲基（当A为1,4-环己烯时）；且R和R'不同时是4个或更多碳原子的烷基链。 本发明的化合物具有一般可用的粘度、高 NI 点和高弹性常数比；因此，与传统的液晶组合物相比，含有本发明化合物的液晶组合物，特别是 STN 用液晶组合物，具有更好的特性。
• Vinylenverbindungen und flüssigkristallines Medium
  申请人：MERCK PATENT GmbH

  公开号：EP0727406A1

  公开（公告）日：1996-08-21

  Vinylenverbindungen der Formel I, worin R, A1, Z1, X, L1, L2 und m die in Anspruch 1 angegebene Bedeutung haben, eignen sich als Komponenten flüssigkristalliner Medien.

  式 I 的乙烯基化合物、 其中 R、A1、Z1、X、L1、L2 和 m 具有权利要求 1 中给出的含义，适合用作液晶介质的成分。