4-(2-(4-氨基苯基)乙炔基)苯甲腈 | 119984-85-9

• 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-(2-(4-氨基苯基)乙炔基)苯甲腈
• 英文名称: 4-(2-(4-aminophenyl)ethynyl)benzonitrile
• 英文别名: 4-[(4-aminophenyl)ethynyl]benzonitrile；p-amino-p'-cyanodiphenylacetylene；Benzonitrile, 4-[(4-aminophenyl)ethynyl]-；4-[2-(4-aminophenyl)ethynyl]benzonitrile
• CAS: 119984-85-9
• 化学式: C₁₅H₁₀N₂
• 分子量: 218.258
• InChiKey: BGGCWCKETKXSFP-UHFFFAOYSA-N

物化性质

• 沸点：
  433.0±30.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(2-(4-氨基苯基)乙炔基)苯甲腈 在 palladium diacetate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 potassium iodide 作用下， 以 1,4-二氧六环 、 乙腈 为溶剂， 反应 8.0h， 生成
  参考文献：
  名称：

  CN116768902

  摘要：

  公开号：
• 作为产物：
  描述：

  4-((4-nitrophenyl)ethynyl)benzonitrile 在 一水合肼 作用下， 80.0 ℃ 、551.59 kPa 条件下， 反应 0.5h， 以80%的产率得到4-(2-(4-氨基苯基)乙炔基)苯甲腈
  参考文献：
  名称：

  Solid supported rhodium(0) nanoparticles: an efficient catalyst for chemo- and regio-selective transfer hydrogenation of nitroarenes to anilines under microwave irradiation

  摘要：

  A Solid-supported rhodium(0) (SS-Rh) catalyst has been developed and applied for the chemo- and regioselective reduction of nitroarenes functionalized with C-C multiple bonds and dinitroarenes to their corresponding amines respectively using hydrazine hydrate (N2H4 center dot H2O) as a reducing source under mild microwave irradiation (MWI) conditions. The present methodology also shows excellent compatibility with a broad range of structurally diverse reducible functional groups. The catalyst can be recovered by simple filtration and reused for 13 cycles with consistent activity hence reduces the cost of the catalyst assertively. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.03.047

文献信息

• The electronic structure and second-order nonlinear optical properties of donor-acceptor acetylenes: a detailed investigation of structure-property relationships
  作者：Albert E. Stiegman、Eva Graham、Kelly J. Perry、Lutfur R. Khundkar、L. T. Cheng、Joseph W. Perry

  DOI：10.1021/ja00020a030

  日期：1991.9

  increases in the magnitude of beta. For this class of molecules, the increase is dominated by the energy of the intramolecular charge-transfer transition, while factors such as the ground to excited-state dipole moment change and the transition-moment integral are much less important. Increasing the conjugation length from one to two acetylene linkers did not result in an increase in the value of beta;

  合成了一系列供体-受体乙炔化合物，其中共轭长度和供体-受体强度都发生了系统变化。研究了这些结构变化对分子光谱和电子特性的影响，并最终对测得的二阶分子超极化率 (beta) 产生了影响。发现供体-受体强度的增加导致β量级的增加。对于这类分子，增加主要由分子内电荷转移跃迁的能量决定，而诸如基态到激发态偶极矩变化和跃迁矩积分等因素则不那么重要。将共轭长度从 1 个乙炔接头增加到两个乙炔接头不会导致 β 值增加；然而，β 从两个乙炔变成三个乙炔急剧增加。这种增加归因于几个几乎等能的激发态的叠加。
• Aerobic synthetic approach and characterisation of some acetylide–thiourea derivatives for the detection of carbon monoxide (CO) gas
  作者：Adibah Izzati Daud、Wan M. Khairul、Hafiza Mohamed Zuki、K. Kubulat

  DOI：10.1016/j.molstruc.2015.03.065

  日期：2015.8

  Abstract Novel acetylide–thiourea systems (PAT, EBT, and ETT), that possess both withdrawing and donating system properties were successfully synthesised with good yield (64–72%) and were characterised via several spectroscopic and analytical techniques. In turn, all synthesised derivatives were deposited onto glass substrates by dip-coating, and then their responses towards CO exposure were evaluated

  摘要 新型乙炔-硫脲系统（PAT、EBT 和 ETT）同时具有回收和供体系统特性，成功合成并具有良好的产率（64-72%），并通过多种光谱和分析技术进行了表征。反过来，所有合成的衍生物通过浸涂沉积在玻璃基板上，然后通过紫外-可见光谱评估它们对 CO 暴露的响应，以确定它们对 CO 的薄膜敏感性。使用高斯 09 分析的理论研究用于确定分子的实验和理论分析之间的关系。数据显示乙炔-硫脲衍生物在检测 CO 方面表现出巨大的潜力。
• A Dual Approach on Experimental, Theoretical Insight of Structural Elucidation, Hirshfeld Surface Analysis, Optical and Electrochemical Properties of Acyl Thiourea-Ethynyl Hybrid Derivatives
  作者：Adibah Izzati Daud、Wan M. Khairul、Suhana Arshad、Ibrahim Abdul Razak、Diana L. Nossa González、Mauricio F. Erben

  DOI：10.1007/s10870-022-00935-3

  日期：2022.9

  delocalization of the electronic density through a conjugated π-system involving the ethynyl-phenyl and thiourea groups. Graphical Abstract Figure of molecular structure for acyl thiourea-ethynyl derivative. Two derivatives of acyl thiourea-ethynyl were synthesised and characterised by selected spectroscopic methods such as 1H and 13C NMR, UV-visible, FT-IR, elemental, thermal, electrochemical, X-ray diffraction

  通过乙炔基衍生物和 4-叔丁基苯甲酰异硫氰酸酯在丙酮中的加成反应合成了乙炔化硫脲、Th1 和 Th2 的杂化部分，并通过选择的光谱方法（即1 H 和13 C NMR、UV-可见, FT-IR) 和元素分析。热重分析表明，Th1 和 Th2 在大约10 小时内相对稳定。210℃。单晶 X 射线衍射用于鉴定 Th2 的晶体结构，其中 1-酰基硫脲部分 (-C(O)NHC(S)NH) 的中心呈现S构象。Hirshfeld 表面分析使晶体堆积可视化，其特征在于 Th2 分子内延长的分子间 N-H⋯O = C 和 N-H⋯S = C 氢键相互作用。两种化合物的电化学数据相应地表现出不可逆的氧化还原电位过程。此外，前沿分子轨道和自然键轨道布居分析是在 B3LYP/6-31G (d, p) 近似水平下计算的，这表明电子密度通过涉及乙炔基-苯基和硫脲基团的共轭 π 系统发生强烈离域. 图形概要 酰基硫脲-
• Solid supported rhodium(0) nanoparticles: an efficient catalyst for chemo- and regio-selective transfer hydrogenation of nitroarenes to anilines under microwave irradiation
  作者：Nitul Ranjan Guha、Dhananjay Bhattacherjee、Pralay Das

  DOI：10.1016/j.tetlet.2014.03.047

  日期：2014.4

  A Solid-supported rhodium(0) (SS-Rh) catalyst has been developed and applied for the chemo- and regioselective reduction of nitroarenes functionalized with C-C multiple bonds and dinitroarenes to their corresponding amines respectively using hydrazine hydrate (N2H4 center dot H2O) as a reducing source under mild microwave irradiation (MWI) conditions. The present methodology also shows excellent compatibility with a broad range of structurally diverse reducible functional groups. The catalyst can be recovered by simple filtration and reused for 13 cycles with consistent activity hence reduces the cost of the catalyst assertively. (C) 2014 Elsevier Ltd. All rights reserved.
• CN116768902
  申请人：——

  公开号：——

  公开（公告）日：——

表征谱图