bis-2,4-[4-carbomethoxyphenoxy]-6-chloro[1,3,5]triazine | 1245805-40-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: bis-2,4-[4-carbomethoxyphenoxy]-6-chloro[1,3,5]triazine
• CAS: 1245805-40-6
• 化学式: C₁₉H₁₄ClN₃O₆
• 分子量: 415.79
• InChiKey: PHNBBMUMSYLNOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.68
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  109.73
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  三聚氯氰 、 对羟基苯甲酸甲酯 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 以49.4%的产率得到bis-2,4-[4-carbomethoxyphenoxy]-6-chloro[1,3,5]triazine
  参考文献：
  名称：

  Directionality and site selectivity of N⋯Cl halogen bonding in two azaaromatic chloride crystals

  摘要：

  Two azaaromatic chlorides of bis-2,4-[(2-formoyl)phenoxyl]-6-chloro-[1,3,5]triazine (1) and bis-2,4-(4-carbomethoxyphenoxyl)-6-chloro-[1,3,5]triazine (2) have been synthesized and structurally characterized. The crystal structures of 1 and 2 reveal unusually short intermolecular N center dot center dot center dot Cl distance of 3.095(2) and 3.088(3) angstrom, meaning the formation of strong halogen bonding. The strengths of the intermolecular N center dot center dot center dot Cl halogen bonding and the molecular electrostatic potentials in these crystal structures have been calculated by Density Functional Theory Calculations. The capacities of the N center dot center dot center dot Cl halogen bonding, lone pair center dot center dot center dot pi interaction, pi-pi stack and C-H center dot center dot center dot O hydrogen bonding in the directionality of supramolecular self-assembly have been analyzed by structural study and theoretical calculations. The site selectivity of the N center dot center dot center dot Cl halogen bonding is illustrated by the difference of electrostatic potential of the N atoms on the molecule. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.04.035