2,5-双(3-氟苯基)-1,3,4-恶二唑 | 62681-99-6

• 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: 2,5-双(3-氟苯基)-1,3,4-恶二唑
• 英文名称: 2,5-bis-(3-fluorophenyl)-1,3,4-oxadiazole
• 英文别名: 2,5-bis(3-fluorophenyl)-1,3,4-oxadiazole
• CAS: 62681-99-6
• 化学式: C₁₄H₈F₂N₂O
• 分子量: 258.227
• InChiKey: ROYCICSWSRZMRS-UHFFFAOYSA-N

物化性质

• 沸点：
  387.0±52.0 °C(Predicted)
• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  间氟苯甲酸 在 PPA 、 一水合肼 作用下， 反应 2.0h， 生成 2,5-双(3-氟苯基)-1,3,4-恶二唑
  参考文献：
  名称：

  High-pressure studies on fluorine substituted 2,5-di(phenyl)-1,3,4-oxadiazoles

  摘要：

  Results are presented from structural and high-pressure investigations on four differently but symmetrically fluorine substituted 2,5di(phenyl)-1,3,4-oxadiazoles. The substitution pattern includes the para-, meta-, or ortho-substitution and the fully fluorinated 2,5-bis(pentafluorophenyl)-1,3,4-oxadiazole. The crystal structure depends on the molecular structure and results in a different high-pressure behavior. Parameters for the Murnaghan equation of state (EOS) are determined for every compound and the anisotropic pressure response of the crystal lattice is discussed. Although the EOS parameters, bulk modulus K. and its pressure derivative K'(o) are of the same order of magnitude for all four compounds, the anisotropy of strain is noticeably different. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.03.042

文献信息

• One pot solvent-free solid state synthesis, photophysical properties and crystal structure of substituted azole derivatives
  作者：Yanting Du、Zilu Wan、Lianqing Chen、Lamei Wu

  DOI：10.1016/j.molstruc.2018.12.095

  日期：2019.10

  elemental analysis and MS. The structure of 2,5-di (4-tertbutylphenyl)-1,3,4-oxadiazole has been determined by single crystal X-ray diffraction analysis. The cell parameters are as follows: monoclinic crystal system, Cc space group, a = 18.735 (2) A, b = 6.3375 (8) A, c = 16.824 (2) A and α = γ = 90°; β = 98.292 (2). The electronic absorption and fluorescent properties of these compounds have been systematically

  摘要 开发了一种无溶剂固相法，通过缩合反应以高收率合成了三个系列的取代唑衍生物（包括1,3,4-恶二唑、1,3,4-噻二唑和1,2,4-三唑）。 N,N'-二酰肼衍生物分别与相应的环化剂环化。这种通用方法避免了有机溶剂的使用，节省了成本和资源，简化了后处理并提高了反应速率。这些化合物已通过 1H NMR、13C NMR、元素分析和 MS 进行了充分表征。2,5-二（4-叔丁基苯基）-1,3,4-恶二唑的结构已通过单晶 X 射线衍射分析确定。晶胞参数如下：单斜晶系，Cc空间群，a=18.735（2）A，b=6.3375（8）A，c=16.824（2）A，α=γ=90°；β = 98.292 (2)。首次系统地研究了这些化合物的电子吸收和荧光特性。杂环结构与光物理性质之间的关系已经讨论过。混合原子的电负性和取代基的哈米特常数可以阐明发射和吸收波长的变化。这种方法提出了一种新的见解，通过一般的绿
• High-pressure studies on fluorine substituted 2,5-di(phenyl)-1,3,4-oxadiazoles
  作者：Ingo Orgzall、Olga Franco、Günter Reck、Burkhard Schulz

  DOI：10.1016/j.molstruc.2005.03.042

  日期：2005.7

  Results are presented from structural and high-pressure investigations on four differently but symmetrically fluorine substituted 2,5di(phenyl)-1,3,4-oxadiazoles. The substitution pattern includes the para-, meta-, or ortho-substitution and the fully fluorinated 2,5-bis(pentafluorophenyl)-1,3,4-oxadiazole. The crystal structure depends on the molecular structure and results in a different high-pressure behavior. Parameters for the Murnaghan equation of state (EOS) are determined for every compound and the anisotropic pressure response of the crystal lattice is discussed. Although the EOS parameters, bulk modulus K. and its pressure derivative K'(o) are of the same order of magnitude for all four compounds, the anisotropy of strain is noticeably different. (c) 2005 Elsevier B.V. All rights reserved.