bis[3'-(hydroxymethyl)phenyl] phthalate | 1039644-42-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: bis[3'-(hydroxymethyl)phenyl] phthalate
• CAS: 1039644-42-2
• 化学式: C₂₂H₁₈O₆
• 分子量: 378.381
• InChiKey: MZWMUSLPFZDYAD-UHFFFAOYSA-N

物化性质

• 熔点：
  75 °C
• 沸点：
  625.1±55.0 °C(Predicted)
• 密度：
  1.332±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  93.06
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  bis[3'-(hydroxymethyl)phenyl] phthalate 在 四溴化碳 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 0.33h， 以87%的产率得到bis[3'-(bromomethyl)phenyl] phthalate
  参考文献：
  名称：

  A Water-Soluble Acyclic Phane Receptor Recognizing 2,3-trans-Gallate-Type Catechins

  摘要：

  To recognize gallate-type catechins in aqueous solution, two water-soluble acyclic phane receptors containing three aromatic rings were synthesized. The binding of these receptors to eight catechin analogues was investigated with H-1 NMR spectroscopy. The stoichiometric ratios of the complexes between the receptors and the catechins were 1:1 in every case. The binding abilities were estimated by H-1 NMR titration. The meta-substituted receptor showed excellent binding ability for the 2,3-trans-gallate-type catechins. This study revealed that a simple acyclic phane receptor can distinguish differences in the structures of the catechin analogues.

  DOI：

  10.1021/jo800406e
• 作为产物：
  描述：

  C₂₂H₁₄O₆ 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 0.5h， 以90%的产率得到bis[3'-(hydroxymethyl)phenyl] phthalate
  参考文献：
  名称：

  A Water-Soluble Acyclic Phane Receptor Recognizing 2,3-trans-Gallate-Type Catechins

  摘要：

  To recognize gallate-type catechins in aqueous solution, two water-soluble acyclic phane receptors containing three aromatic rings were synthesized. The binding of these receptors to eight catechin analogues was investigated with H-1 NMR spectroscopy. The stoichiometric ratios of the complexes between the receptors and the catechins were 1:1 in every case. The binding abilities were estimated by H-1 NMR titration. The meta-substituted receptor showed excellent binding ability for the 2,3-trans-gallate-type catechins. This study revealed that a simple acyclic phane receptor can distinguish differences in the structures of the catechin analogues.

  DOI：

  10.1021/jo800406e