2-(2,5-二甲氧基苯甲酰基)苯基乙酸酯 | 890098-92-7

• 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: 2-(2,5-二甲氧基苯甲酰基)苯基乙酸酯
• 英文名称: 2-(2,5-Dimethoxybenzoyl)phenyl acetate
• 英文别名: [2-(2,5-dimethoxybenzoyl)phenyl] acetate
• CAS: 890098-92-7
• 化学式: C₁₇H₁₆O₅
• 分子量: 300.311
• InChiKey: DYFHMWGOGLVKJW-UHFFFAOYSA-N

物化性质

• 沸点：
  476.0±45.0 °C(Predicted)
• 密度：
  1.186±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(2,5-二甲氧基苯甲酰基)苯基乙酸酯 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 72.0h， 生成 2-甲氧基-9-占顿酮
  参考文献：
  名称：

  A Comprehensive Study on Infrared Spectra of 2-Hydroxyxanthone

  摘要：

  A study on the IR spectra of 2-hydroxyxanthone that was both experimental and theoretical was carried out in this work. The optimized structure and related spectral parameters were obtained by using the Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G* and 6-311G** basis sets. The corresponding geometrical parameters were compared with each other. Detailed assignments of the vibration frequencies were performed. The agreement between the scaled theoretical frequencies and the observed frequencies was found to be quite good. Also, the calculation accuracies of the two basis sets are close.

  DOI：

  10.1080/00387010.2011.607206
• 作为产物：
  描述：

  对苯二甲醚 、 邻乙酰水杨酰氯 生成 2-(2,5-二甲氧基苯甲酰基)苯基乙酸酯
  参考文献：
  名称：

  A Comprehensive Study on Infrared Spectra of 2-Hydroxyxanthone

  摘要：

  A study on the IR spectra of 2-hydroxyxanthone that was both experimental and theoretical was carried out in this work. The optimized structure and related spectral parameters were obtained by using the Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G* and 6-311G** basis sets. The corresponding geometrical parameters were compared with each other. Detailed assignments of the vibration frequencies were performed. The agreement between the scaled theoretical frequencies and the observed frequencies was found to be quite good. Also, the calculation accuracies of the two basis sets are close.

  DOI：

  10.1080/00387010.2011.607206

文献信息

• A Comprehensive Study on Infrared Spectra of 2-Hydroxyxanthone
  作者：Ruijuan Qu、Qi Zhang、Xuesheng Zhang、Zunyao Wang

  DOI：10.1080/00387010.2011.607206

  日期：2012.5

  A study on the IR spectra of 2-hydroxyxanthone that was both experimental and theoretical was carried out in this work. The optimized structure and related spectral parameters were obtained by using the Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G* and 6-311G** basis sets. The corresponding geometrical parameters were compared with each other. Detailed assignments of the vibration frequencies were performed. The agreement between the scaled theoretical frequencies and the observed frequencies was found to be quite good. Also, the calculation accuracies of the two basis sets are close.