1-溴-4-(3,7-二甲基辛基)苯 | 1012859-89-0

• 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: 1-溴-4-(3,7-二甲基辛基)苯
• 英文名称: 1-bromo-4-(3,7-dimethyloctyl)benzene
• CAS: 1012859-89-0
• 化学式: C₁₆H₂₅Br
• 分子量: 297.279
• InChiKey: YVVCEWGGPXDSFC-UHFFFAOYSA-N

物化性质

• 沸点：
  336.5±11.0 °C(Predicted)
• 密度：
  1.095±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-溴-4-(3,7-二甲基辛基)苯 在 正丁基锂 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium phosphate tribasic heptahydrate 、 溴 、 potassium acetate 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 51.0h， 生成 2-[4-Bromo-2,3-bis[4-(3,7-dimethyloctyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
  参考文献：
  名称：

  [EN] GRAPHITIC COMPOUNDS AND METHODS OF MAKING AND USE THEREOF
  [FR] COMPOSÉS GRAPHITIQUES ET PROCÉDÉS DE FABRICATION ET D'UTILISATION DE CEUX-CI

  摘要：

  本发明涉及石墨化合物，例如纳米石墨烯和石墨烯纳米带及其前体。所述化合物可以具有0.5 eV至2.5 eV的能隙能量。本发明还涉及制备所述化合物的方法，例如通过在芳基溴化物和芳基硼酸酯之间进行Suzuki-Miyaura偶联反应和/或通过进行环烷基脱氢反应。本发明还涉及包括所述化合物的任何器件。

  公开号：

  WO2017019964A1
• 作为产物：
  描述：

  3,7-二甲基辛酸 在 氢氧化钾 、 三氯化铝 、 草酰氯 、 肼 作用下， 生成 1-溴-4-(3,7-二甲基辛基)苯
  参考文献：
  名称：

  Room-Temperature Discotic Nematic Liquid Crystals

  摘要：

  The use of discotic nematic liquid crystals instead of calamitic nematic liquid crystals to improve the viewing angle of a liquid crystal display device has recently been reported. Compared to the large number of calamitic molecules showing nematic phase at room temperature, the number of disk-shaped molecules showing subambient discotic nematic phase N-D are rare. In this paper we present the design, synthesis, mesomorphic behaviour and structure-property relationship of discotic nematic liquid crystals based on benzene multiyne core.

  DOI：

  10.1080/15421400390213573

文献信息

• Synthesis, characterization, and DFT study of polycyclic aromatic hydrocarbon precursors, 1,4-diiodo-2,3,5,6-tetraarylbenzene and 1,4-bis(4-bromophenyl)-2,3,5,6-tetraarylbenzene
  作者：Siddappa A. Patil、Chananate Uthaisar、Veronica Barone、Bradley D. Fahlman

  DOI：10.1016/j.molstruc.2012.07.033

  日期：2013.1

  The molecular structure and spectroscopic properties of 1,4-diiodo-2,3,5,6-tetraarylbenzene and 1,4-bis(4-bromophenyl)-2,3,5,6-tetraarylbenzene have been investigated by density functional theory (DFT), H-1 NMR, C-13 NMR, IR spectroscopy, and elemental analysis. These compounds are the precursors for the synthesis of large polycyclic aromatic hydrocarbons (PAHs). Because of the flexibility of aliphatic chains, DFT calculations of C-13 NMR chemical shifts were only calculated in the aromatic region by introducing H atoms replacing the aliphatic chains and H-1 NMR chemical shifts were neglected. A drawback of excluding aliphatic chains in the IR calculation was the loss of vibrational modes for C-H stretching and bending. Due to this significant loss of information, the aliphatic chains were included in the IR calculations. The comparison of the calculated C-13 NMR and IR parameters with the experimental spectroscopic data reveals good agreement and thus confirmed the suggested molecular structures. In addition, the electronic structure of these compounds was discussed based on HOMO-LUMO analyses. (c) 2012 Elsevier B.V. All rights reserved.
• Synthesis, characterization and DFT study of 1-bromo-4-(3,7-dimethyloctyl)benzene
  作者：Siddappa A. Patil、Chananate Uthaisar、Veronica Barone、Bradley D. Fahlman

  DOI：10.1016/j.molstruc.2012.02.025

  日期：2012.5

  In this paper, we present the synthesis, characterization, and ab initio calculations of 1-bromo-4-(3,7-dimethyloctyl)benzene. This compound is a precursor for the bottom-up synthesis of planar onedimensional graphene nanoribbons with controlled edge morphology and narrow widths. We discuss the synthetic procedures and characterization using H-1 NMR, C-13 NMR, IR spectroscopy, and elemental analysis. These results are complemented by density functional theory (OFT) calculations of the optimized structure, as well as calculated IR and NMR spectra for this compound. (C) 2012 Elsevier B.V. All rights reserved.
• Two-Dimensional Graphene Nanoribbons
  作者：Xiaoyin Yang、Xi Dou、Ali Rouhanipour、Linjie Zhi、Hans Joachim Räder、Klaus Müllen

  DOI：10.1021/ja710234t

  日期：2008.4.1

  A new synthetic strategy toward novel linear two-dimensional graphene nanoribbons up to 12 nm has been established. The nanoribbons are characterized by MS, UV/vis, and scanning tunneling microscopy (STM). Various microscopic studies of these novel structures showed a high tendency to self-assemble.