1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene | 1351982-43-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene
• 英文别名: 1,3,5-Triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene；1,3,5-triethyl-2,4,6-tris[(4-fluorophenoxy)methyl]benzene
• CAS: 1351982-43-8
• 化学式: C₃₃H₃₃F₃O₃
• 分子量: 534.618
• InChiKey: UMVGIESUBUQZJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  39
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氟苯酚 、 1,3,5-三(溴甲基)-2,4,6-三乙基苯 在 potassium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 49.0h， 生成 1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene
  参考文献：
  名称：

  Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes

  摘要：

  Crystal structures of the guest free forms and some solvates of 1,3,5-triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes (IX, X = I, Br, Cl, F) have been studied. The guest free forms of II, 1Br, and 1Cl are isostructural, but the crystal structure of 1F is different from the heavier halogen analogues. An entirely different crystal structure of the Me analogue, which is known to be isosteric to the corresponding bromo compound, shows the importance of the electronic factors of the halogens in this series of structures. 11 and 1Br form four types of architectures in their solvates depending upon the inter-halogen interaction geometries. All these solvates are two dimensionally isostructural to the guest free form. 1Cl forms three different types of frameworks in its solvates, and the ethylacetate solvates of the II, 1Br, and 1Cl are isostructural. IF forms only one type of solvate which is isostructural to the corresponding 1Cl solvate.

  DOI：

  10.1021/cg2009144

文献信息

• Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
  作者：Suman Bhattacharya、Binoy K. Saha

  DOI：10.1021/cg2009144

  日期：2012.1.4

  Crystal structures of the guest free forms and some solvates of 1,3,5-triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes (IX, X = I, Br, Cl, F) have been studied. The guest free forms of II, 1Br, and 1Cl are isostructural, but the crystal structure of 1F is different from the heavier halogen analogues. An entirely different crystal structure of the Me analogue, which is known to be isosteric to the corresponding bromo compound, shows the importance of the electronic factors of the halogens in this series of structures. 11 and 1Br form four types of architectures in their solvates depending upon the inter-halogen interaction geometries. All these solvates are two dimensionally isostructural to the guest free form. 1Cl forms three different types of frameworks in its solvates, and the ethylacetate solvates of the II, 1Br, and 1Cl are isostructural. IF forms only one type of solvate which is isostructural to the corresponding 1Cl solvate.