1,4-dichloro-6H-benzo[a]acephenanthrylen-7-one | 1097105-65-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 1,4-dichloro-6H-benzo[a]acephenanthrylen-7-one
• 英文别名: 15,18-Dichloropentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-10-one
• CAS: 1097105-65-1
• 化学式: C₂₀H₁₀Cl₂O
• 分子量: 337.205
• InChiKey: TXIFBIJYJHTIGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1,4-dichloro-6H-benzo[a]acephenanthrylen-7-one 在 对甲苯磺酸 、 丙酸 作用下， 以 邻二氯苯 为溶剂， 反应 16.0h， 生成 7,10,26,29,45,48-Hexachlorohexadecacyclo[40.15.1.14,12.123,31.02,41.03,21.06,11.013,18.022,40.025,30.032,37.044,49.050,58.051,56.020,60.039,59]hexaconta-1(57),2,4,6,8,10,12(60),13,15,17,19,21,23,25,27,29,31(59),32,34,36,38,40,42,44,46,48,50(58),51,53,55-triacontaene
  参考文献：
  名称：

  Steps toward the synthesis of a geodesic C60H12 end cap for a C3v carbon [6,6]nanotube

  摘要：

  Several shape-persistent carbon-rich nanomolecules with diameters exceeding 1.7 nm have been prepared by the aldol trimerization of 20-carbon aromatic ketones bearing chlorine atoms at Various sites. These C60H27Cl3 and C60H24Cl6 polycyclic aromatic compounds represent attractive intermediates for the synthesis of a geodesic C60H12 end cap of a C-3v carbon [6,6]nanotube. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.09.087
• 作为产物：
  描述：

  (1,4-dichlorobenzo[c]phenanthren-6-yl)acetic acid chloride 在 aluminum (III) chloride 作用下， 以 二氯甲烷 为溶剂， 反应 1.25h， 以0.96 g的产率得到1,4-dichloro-6H-benzo[a]acephenanthrylen-7-one
  参考文献：
  名称：

  Steps toward the synthesis of a geodesic C60H12 end cap for a C3v carbon [6,6]nanotube

  摘要：

  Several shape-persistent carbon-rich nanomolecules with diameters exceeding 1.7 nm have been prepared by the aldol trimerization of 20-carbon aromatic ketones bearing chlorine atoms at Various sites. These C60H27Cl3 and C60H24Cl6 polycyclic aromatic compounds represent attractive intermediates for the synthesis of a geodesic C60H12 end cap of a C-3v carbon [6,6]nanotube. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.09.087