| 117907-70-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 117907-70-7
• 化学式: C₁₉H₁₉N₂O₂
• 分子量: 307.372
• InChiKey: IMSLJKUJVHUJOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  40.62
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  生成 2,2'-bis<5-dimethylamino-2-(p-dimethylaminophenyl)indan-1,3-dione>
  参考文献：
  名称：

  Mechanochromatic effect and the formation of free radicals in bis(phenylphthaloyl)ethane dimers upon mechanical destruction in the solid phase

  摘要：

  DOI：

  10.1007/bf00957263
• 作为产物：
  描述：

  2,2'-bis<5-dimethylamino-2-(p-dimethylaminophenyl)indan-1,3-dione> 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Influence of onium substituent in phthaloyl ring on thermodynamic parameters of equilibrium between dimer and free radicals of 2-(4-dimethylaminophenyl)-1,3-indandiones

  摘要：

  2,2'-Bis[2-(4-dimethylaminophenyl)-5-trimethylammonio-1,3-indandione] diperchlorate and 2,2'-bis[2-(4-dimethylaminophenyl)-5-(2,4,6-triphenylpyridinio)-1,3-indandione] diperchlorate have very definite thermochromic and mechanochromic properties, owing to reversible dissociation into free radicals. The rupture energy of the central bond C2-C2' in 5-substituted 2,2'-bis[2-(4-dimethylaminophenyl)-1,3-indandiones] in acetonitrile is 63-75 kJ/mole; in the dimer with the bulky 5-(2,4,6-triphenylpyridinium) substituent, the rupture energy is 51 kJ/mole. The equilibrium constants follow the Hammett equation (rho = 1.53, acetonitrile, 293 K). Radicals with onium substituents are thermodynamically the most stable of the arylindandionyl radicals that are thus far known, owing to the significant contribution of electrostatic interactions.

  DOI：

  10.1007/bf00957842

文献信息

• Thermodynamic parameters of free radical-dimer equilibria in phenylindandione derivatives
  作者：L. M. Pisarenko、V. I. Nikulin、A. B. Gagarina

  DOI：10.1007/bf00961905

  日期：1988.6
• Kinetics of the reversible recombination of substituted 2-(p-dimethylaminophenyl)indane-1,3-dion-2-yl radicals
  作者：L. M. Pisarenko、V. I. Nikulin、I. V. Khudyakov

  DOI：10.1007/bf00961092

  日期：1988.8