3,3-bis-(3,5-dichloro-4-hydroxy-phenyl)-phthalide | 81-89-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 3,3-bis-(3,5-dichloro-4-hydroxy-phenyl)-phthalide
• 英文别名: 3,3-Bis-(3,5-dichlor-4-hydroxy-phenyl)-phthalid；3,3-bis(3,5-dichloro-4-hydroxyphenyl)-1(3H)-isobenzofuranone；3,3',5,5'-Tetrachlorphenolphthalein；3,3-Bis(3,5-dichloro-4-hydroxyphenyl)-2-benzofuran-1-one
• CAS: 81-89-0
• 化学式: C₂₀H₁₀Cl₄O₄
• 分子量: 456.109
• InChiKey: FVOINFGNWBQVQG-UHFFFAOYSA-N

物化性质

• 沸点：
  595.4±50.0 °C(Predicted)
• 密度：
  1.643±0.06 g/cm3(Predicted)
• 熔点：
  230 °C

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  酚酞啉	phenolphthalin	81-90-3	C20H16O4	320.345

反应信息

• 作为反应物：
  描述：

  3,3-bis-(3,5-dichloro-4-hydroxy-phenyl)-phthalide 、 羟胺 生成 2-(3,5-dichloro-4-hydroxy-benzoyl)-benzoic acid
  参考文献：
  名称：

  Thiel; Mueller, Chemische Berichte, 1922, vol. 55, p. 1320

  摘要：

  DOI：
• 作为产物：
  描述：

  酚酞啉 在 溶剂黄146 作用下， 生成 3,3-bis-(3,5-dichloro-4-hydroxy-phenyl)-phthalide
  参考文献：
  名称：

  TETRACHLORO-PHENOLPHTHALEIN.

  摘要：

  DOI：

  10.1021/ja01456a032

文献信息

• Copolycarbonates of phenolphthalein polycarbonates and other polycarbonates and their preparation
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0013282A1

  公开（公告）日：1980-07-23

  This invention is directed to a copolycarbonate of a polycarbonate of a trityldiol such as phenolphthalein and a polycarbonate of another diol such as bisphenol-A and to a process for preparing the copolycarbonate. The copolycarbonate is prepared by contacting the starting polycarbonates under conditions of shear and/or temperature sufficient to cause reaction of the polycarbonates to form a copolycarbonate of the polycarbonates. The copolycarbonates of this invention exhibit generally improved impact resistance, clarity and flame resistance as compared with the starting polycarbonates.

  本发明涉及一种三元二醇（如酚酞）聚碳酸酯与另一种二元醇（如双酚 A）聚碳酸酯的共聚碳酸酯，以及制备该共聚碳酸酯的工艺。共聚碳酸酯的制备方法是：在剪切力和/或温度足以使聚碳酸酯发生反应形成聚碳酸酯的共聚碳酸酯的条件下，使起始聚碳酸酯接触。与起始聚碳酸酯相比，本发明的共聚碳酸酯通常具有更好的抗冲击性、透明度和阻燃性。
• HALOGEN DERIVATIVES OF DIARYLPHTHALIDES. II¹
  作者：F. F. Blicke、F. D. Smith、J. L. Powers

  DOI：10.1021/ja01343a028

  日期：1932.4
• Conformational analysis of phthalein derivatives acting as thymidylate synthase inhibitors by means of 1H NMR and quantum chemical calculations
  作者：Stefano Ghelli、Giulio Rastelli、Daniela Barlocco、Marcella Rinaldi、Donatella Tondi、Piergiorgio Pecorari、Maria Paola Costi

  DOI：10.1016/0968-0896(96)00193-9

  日期：1996.10

  The conformations of a set of phthalein derivatives with bacterial thymidylate synthase (TS) inibitory activity were investigated by H-1 NMR spectra, performed at both room and low temperature, and by quantum chemical calculations. Since the crystal structure of the binary complex of phenolphthalein with the enzyme is known, we set out to study the conformation of various of its analogues in solution in order to observe the effects of the substituents on the phenolic rings, of the alpha-naphthol derivative and of the rigid analogue, fluorescein, and compare the results with the X-ray crystal structure studies. A relationship between the chemical shift of the proton on C4 (H4) of the phthalidic ring and the averaged angle formed by the phthalidic and the aromatic ring planes was found in which the most perpendicular conformations have the lowest H4 chemical shift values. At room temperature, the rotational freedom of all the studied compounds was similar, while at lower temperature the naphthol derivative assumed a partially blocked conformation. Finally, a qualitative relationship between the inhibitory properties of the compounds and their conformations is discussed. Copyright (C) 1996 Elsevier Science Ltd
• US4134936A
  申请人：——

  公开号：US4134936A

  公开（公告）日：1979-01-16
• US4167536A
  申请人：——

  公开号：US4167536A

  公开（公告）日：1979-09-11