| 96318-80-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 96318-80-8
• 化学式: C₁₇H₁₃ClNO₂
• 分子量: 298.749
• InChiKey: RTOMIRUKZSYIIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.41
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.38
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  以 苯 为溶剂， 生成 2,2'-bis<5-chloro-2-(4''-dimethylaminophenyl)indan-1,3-dione>
  参考文献：
  名称：

  Thermodynamic parameters of free radical-dimer equilibria in phenylindandione derivatives

  摘要：

  DOI：

  10.1007/bf00961905
• 作为产物：
  描述：

  2,2'-bis<5-chloro-2-(4''-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

• 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
• Mechanochromatic effect and the formation of free radicals in bis(phenylphthaloyl)ethane dimers upon mechanical destruction in the solid phase
  作者：L. M. Pisarenko、A. B. Gagarina、V. A. Roginskii

  DOI：10.1007/bf00957263

  日期：1987.12
• Pisarenko, L. M.; Nikulin, V. I.; Gagarina, A. B., Doklady Chemistry, 1984, vol. 279, p. 418 - 422
  作者：Pisarenko, L. M.、Nikulin, V. I.、Gagarina, A. B.、Roginskii, V. A.、Emanuel', N. M.

  DOI：——

  日期：——
• Dadali, A. A.; Lastenko, I. P.; Aksenenkov, V. V., Russian Journal of Physical Chemistry, 1993, vol. 67, # 1, p. 150 - 153
  作者：Dadali, A. A.、Lastenko, I. P.、Aksenenkov, V. V.、Ivanov, A. N.

  DOI：——

  日期：——