5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,31,31,32,34,34,35,35,36,36,36-pentatriacontafluoro-5,8,11,14,17,20,23,26,29,32-decakis(trifluoromethyl)-6,9,12,15,18,21,24,27,30,33-decaoxahexatriacontane-2,4-dione | 1117751-16-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,31,31,32,34,34,35,35,36,36,36-pentatriacontafluoro-5,8,11,14,17,20,23,26,29,32-decakis(trifluoromethyl)-6,9,12,15,18,21,24,27,30,33-decaoxahexatriacontane-2,4-dione
• CAS: 1117751-16-2
• 化学式: C₃₆H₅F₆₅O₁₂
• 分子量: 1864.32
• InChiKey: LGZQXRJKSUEVMG-UHFFFAOYSA-N

物化性质

• 沸点：
  180 °C(Press: 0.1 Torr)
• 密度：
  1.799±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  20.11
• 重原子数：
  113.0
• 可旋转键数：
  33.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  126.44
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,31,31,32,34,34,35,35,36,36,36-pentatriacontafluoro-5,8,11,14,17,20,23,26,29,32-decakis(trifluoromethyl)-6,9,12,15,18,21,24,27,30,33-decaoxahexatriacontane-2,4-dione 、 尿素 在 盐酸 作用下， 以 水 、 异丙醇 为溶剂， 以95%的产率得到4-methyl-6-[perfluoro(1,4,7,10,13,16,19,22,25,28-decamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontyl)]pyrimidin-2-ol
  参考文献：
  名称：

  Cyclocondensation of unsymmetrical perfluoroalkyl-substituted β-diketones with urea, thiourea, and guanidine

  摘要：

  The reactions of unsymmetrical perfluoroalkyl-substituted beta-diketones with guanidine, urea, and thiourea gave the corresponding 2-amino-, 2-hydroxy-, and 2-sulfanyl-6-perfluoroalkyl-4-methylpyrimidines.

  DOI：

  10.1134/s1070428008040039
• 作为产物：
  描述：

  2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,31,31,32,32,33,33,33-pentatriacontafluoro-2,5,8,11,14,17,20,23,26,29-decakis(trifluoromethyl)-3,6,9,12,15,18,21,24,27,30-decaoxatritriacontanoyl fluoride 、 丙酮 在 sodium fluoride 作用下， 以23%的产率得到5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,22,22,23,25,25,26,28,28,29,31,31,32,34,34,35,35,36,36,36-pentatriacontafluoro-5,8,11,14,17,20,23,26,29,32-decakis(trifluoromethyl)-6,9,12,15,18,21,24,27,30,33-decaoxahexatriacontane-2,4-dione
  参考文献：
  名称：

  Cyclocondensation of unsymmetrical perfluoroalkyl-substituted β-diketones with urea, thiourea, and guanidine

  摘要：

  The reactions of unsymmetrical perfluoroalkyl-substituted beta-diketones with guanidine, urea, and thiourea gave the corresponding 2-amino-, 2-hydroxy-, and 2-sulfanyl-6-perfluoroalkyl-4-methylpyrimidines.

  DOI：

  10.1134/s1070428008040039