4-(2-氯苯甲酰基)苯基乙酸酯 | 185606-03-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2-氯苯甲酰基)苯基乙酸酯
• 英文名称: (4-acetyloxyphenyl)-(2-chlorophenyl)-methanone
• 英文别名: 4-Acetoxy-2'-chlorobenzophenone；[4-(2-chlorobenzoyl)phenyl] acetate
• CAS: 185606-03-5
• 化学式: C₁₅H₁₁ClO₃
• 分子量: 274.704
• InChiKey: KWEFKRBEISXAIJ-UHFFFAOYSA-N

物化性质

• 沸点：
  407.5±25.0 °C(Predicted)
• 密度：
  1.265±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2915390090

反应信息

• 作为产物：
  描述：

  2-氯苯甲酸 在 sodium hydroxide 、 三氯化铝 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 10.0h， 生成 4-(2-氯苯甲酰基)苯基乙酸酯
  参考文献：
  名称：

  Comparative study on the dynamics, polarity, and thermal properties of the isomers of (4‐acetyloxyphenyl)‐(chlorophenyl)‐methanone

  摘要：

  The effect of the location of the chlorine atoms on the dynamics, polarity, and thermal properties of the isomers derived from (4-acetyloxyphenyl)-(chlorophenyl)-methanone is discussed. The changes occurring in the dipole moments along the trajectories in their respective conformational spaces are rather large (between 6.0 and 0.3 D) for (4-acetyloxyphenyl)-(2-chlorophenyl)-methanone (2CPM), slightly lower for (4-acetyloxyphenyl)-(3-chlorophenyl)-methanone (3CPM), and relatively small (between 2 and 4 D) for (4-acetyloxyphenyl)-(4-chlorophenyl)-methanone (4CPM). The values of the mean-square dipole moment of 2CPM, 3CPM and 4CPM, calculated from the evolution of their dipole moments along their respective trajectories, are 15.9, 13.1, and 11.2 D2, respectively, in very good agreement with the experimental results 15.8, 13.4, and 11.2 D2, respectively. Both melting and glass transition temperatures of the compounds are discussed in terms of their respective conformational entropies.

  DOI：

  10.1063/1.472681

文献信息

• Comparative study on the dynamics, polarity, and thermal properties of the isomers of (4‐acetyloxyphenyl)‐(chlorophenyl)‐methanone
  作者：Enrique Saiz、Cristina Alvarez、Evaristo Riande、Mauricio R. Pinto、Catalina Salom

  DOI：10.1063/1.472681

  日期：1996.11.8

  The effect of the location of the chlorine atoms on the dynamics, polarity, and thermal properties of the isomers derived from (4-acetyloxyphenyl)-(chlorophenyl)-methanone is discussed. The changes occurring in the dipole moments along the trajectories in their respective conformational spaces are rather large (between 6.0 and 0.3 D) for (4-acetyloxyphenyl)-(2-chlorophenyl)-methanone (2CPM), slightly lower for (4-acetyloxyphenyl)-(3-chlorophenyl)-methanone (3CPM), and relatively small (between 2 and 4 D) for (4-acetyloxyphenyl)-(4-chlorophenyl)-methanone (4CPM). The values of the mean-square dipole moment of 2CPM, 3CPM and 4CPM, calculated from the evolution of their dipole moments along their respective trajectories, are 15.9, 13.1, and 11.2 D2, respectively, in very good agreement with the experimental results 15.8, 13.4, and 11.2 D2, respectively. Both melting and glass transition temperatures of the compounds are discussed in terms of their respective conformational entropies.