3-chlorophenyl 4-chlorobenzoate | 17459-75-5

• 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: 3-chlorophenyl 4-chlorobenzoate
• 英文别名: 3-Chlorphenyl-4-chlorbenzoat；m-Chlor-phenyl p-chlor-benzoat；4-chloro-benzoic acid-(3-chloro-phenyl ester)；4-Chlor-benzoesaeure-(3-chlor-phenylester)；Benzoic acid, 4-chloro-, 3-chlorophenyl ester；(3-chlorophenyl) 4-chlorobenzoate
• CAS: 17459-75-5
• 化学式: C₁₃H₈Cl₂O₂
• 分子量: 267.111
• InChiKey: PWMDBTNVRDCXAR-UHFFFAOYSA-N

物化性质

• 沸点：
  386.4±27.0 °C(Predicted)
• 密度：
  1.357±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  哌啶 、 3-chlorophenyl 4-chlorobenzoate 以 水 、 二甲基亚砜 为溶剂， 生成 (4-氯苯基)(哌啶-1-基)甲酮 、 3-chlorophenoxide
  参考文献：
  名称：

  Aminolysis of Y-Substituted Phenyl X-Substituted Benzoates with Piperidine:  Effect of Nonleaving Group Substituent

  摘要：

  The title reaction has been suggested to proceed through a zwitterionic tetrahedral intermediate with a change in the rate determining step on the basis of the curved Bronsted-type plots obtained. The curvature center of the curved Bronsted-type plots is at pK(a) = 6.4 regardless of the electronic nature of the substituent X in the benzoyl moiety.

  DOI：

  10.1021/jo0606958
• 作为产物：
  描述：

  sodium m-chlorophenoxide 、 4-氯苯甲酰氯 生成 3-chlorophenyl 4-chlorobenzoate
  参考文献：
  名称：

  The mechanism of the cycloamylose-accelerated cleavage of phenyl esters

  摘要：

  DOI：

  10.1021/ja00989a028

文献信息

• Studies in Selective Toxicity. II. Substituted Phenyl Benzoates and Benzenesulfonates
  作者：M. NEEMAN、A. MODIANO、Y. SHOR

  DOI：10.1021/jo01112a022

  日期：1956.6
• Polyphenylene co-polymers
  申请人：MISSISSIPPI POLYMER TECHNOLOGIES, INC.

  公开号：EP0773249B1

  公开（公告）日：2002-10-02
• US5886130A
  申请人：——

  公开号：US5886130A

  公开（公告）日：1999-03-23
• The mechanism of the cycloamylose-accelerated cleavage of phenyl esters
  作者：Robert L. VanEtten、George A. Clowes、John F. Sebastian、Myron L. Bender

  DOI：10.1021/ja00989a028

  日期：1967.6
• Aminolysis of Y-Substituted Phenyl X-Substituted Benzoates with Piperidine:  Effect of Nonleaving Group Substituent
  作者：Ik-Hwan Um、Ji-Youn Lee、Seung-Hak Ko、Sun-Kun Bae

  DOI：10.1021/jo0606958

  日期：2006.7.1

  The title reaction has been suggested to proceed through a zwitterionic tetrahedral intermediate with a change in the rate determining step on the basis of the curved Bronsted-type plots obtained. The curvature center of the curved Bronsted-type plots is at pK(a) = 6.4 regardless of the electronic nature of the substituent X in the benzoyl moiety.