1,2,3-Trichlorophenanthrene | 80164-83-6

• 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: 1,2,3-Trichlorophenanthrene
• 英文别名: Phenanthrene, trichloro-
• CAS: 80164-83-6
• 化学式: C₁₄H₇Cl₃
• 分子量: 281.569
• InChiKey: DQTVGIPYVRZVJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  萘 以75%的产率得到
  参考文献：
  名称：

  Shibata Kazusato, Kulkarni Abhijit A., Ho Douglas M., Pascal Robert A. (J+, J. Org. Chem, 60 (1995) N 2, S 428-434

  摘要：

  DOI：

文献信息

• The Pursuit of Perchlorotriphenylene
  作者：Kazusato Shibata、Abhijit A. Kulkarni、Douglas M. Ho、Robert A. Pascal

  DOI：10.1021/jo00107a023

  日期：1995.1

  The synthesis of the polycyclic aromatic chlorocarbon perchlorotriphenylene (1, dodecachlorotriphenylene) from tetrachlorophthalic anhydride is described, and several approaches to the synthesis of 1 via Diels-Alder additions of 2,3,4,5-tetrachlorothiophene 1,1-dioxide and 5,5-dimethoxy-1,2,3,4-tetrachlorocyclopentadiene to naphthalene are also reported. The X-ray structure of compound 1 shows it to adopt a C-2 conformation which is highly distorted from planarity, but the compound is stable under ordinary conditions. Semiempirical and ab initio molecular orbital calculations indicate that the C-2 conformation is preferred to a D-3 conformation in the gas phase as well, and these calculations also indicate that compound 1 is highly flexible and can undergo rapid enantiomerization.
• Shibata Kazusato, Kulkarni Abhijit A., Ho Douglas M., Pascal Robert A. (J+, J. Org. Chem, 60 (1995) N 2, S 428-434
  作者：Shibata Kazusato, Kulkarni Abhijit A., Ho Douglas M., Pascal Robert A. (J+

  DOI：——

  日期：——