| 1310456-66-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1310456-66-6
• 化学式: C₆H₅Cl*C₆₆H₈₄O₆
• 分子量: 1085.95
• InChiKey: KPFVBYLILLXIKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.9
• 重原子数：
  79.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  121.38
• 氢给体数：
  6.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4-叔丁基杯[6]芳烃 、 氯苯 生成
  参考文献：
  名称：

  Inclusion Compounds of p-tert-Butylcalixarenes: Structures, Kinetics, and Selectivity

  摘要：

  Inclusion compounds from p-tert-butylcalix[4] and [6]arenes were grown from chlorobenzene, bromobenzene, benzylamine, and ethylene diamine. The crystal structures of seven new compounds were elucidated, their host-guest ratios were established, and their respective thermal stabilities were investigated. The kinetics of desorption of four of the compounds yielded their activation energies of decomposition. We established the selectivity profile of p-tert-butylcalix[4]arene for chlorobenzene versus bromobenzene as guests.

  DOI：

  10.1021/cg2004084