decachlorofluoranthene | 25911-54-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: decachlorofluoranthene
• 英文别名: perchlorofluoranthene；1,2,3,4,5,6,7,8,9,10-decachlorofluoranthene
• CAS: 25911-54-0
• 化学式: C₁₆Cl₁₀
• 分子量: 546.706
• InChiKey: YJPIUEXKPWIALW-UHFFFAOYSA-N

物化性质

• 熔点：
  263-265 °C(Solv: hexane (110-54-3); carbon tetrachloride (56-23-5))
• 沸点：
  605.1±50.0 °C(Predicted)
• 密度：
  1.942±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.8
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  4.0
• 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

• 作为反应物：
  描述：

  sodium 4-methoxyphenylthiolate 、 decachlorofluoranthene 以 乙醇 、 甲苯 为溶剂， 反应 24.0h， 以30%的产率得到2,3,4,5,7,8,9,10-octachloro-1,6-bis(4-methoxyphenylsulfanyl)-fluoranthene
  参考文献：
  名称：

  1,6-Bis(4-methoxyphenylsulfanyl) perchlorofluoranthene: A molecule with sandwiched π–π stacking linked by a flexible five-membered ring

  摘要：

  1,6-Bis(4-methoxyphenylsulfanyl) perchlorofluoranthene, a molecule with a dramatic orientation effect due to intramolecular aromatic pi-pi interactions (APPI), was synthesized and characterized using X-ray diffraction, DFT calculations, UV-vis absorption spectra, and excitation spectra. The crystals are monoclinic, space group P2(1)/n with a = 7.9707(10), b = 18.349(2), c = 20.649(3) angstrom, = 95.259(3)degrees, V = 3007.3(7)angstrom(3) and Z = 4. The flexibility of the five-membered ring in the molecule was shown to facilitate the intramolecular APPI formation. (c) 2007 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2006.06.015
• 作为产物：
  描述：

  氯仿 生成 perchloroacenaphthylene 、 decachlorofluoranthene
  参考文献：
  名称：

  Glow discharge synthesis and molecular structures of perchlorofluoranthene and other perchlorinated fragments of buckminsterfullerene

  摘要：

  利用氯仿蒸汽通过辉光放电制备了一系列龅牙匠富勒烯的高氯碎片；它们的结构特征对于了解富勒烯的形成机理具有重要意义。

  DOI：

  10.1039/a806160b

文献信息

• On Assembling Polychlorinated Aromatic Hydrocarbons from Carbon Tetrachloride via Dichlorocarbene Intermediary by a Solvothermal Reaction:  A Reaction Pattern from Carbene−Ylide Interconversion
  作者：Su-Yuan Xie、Yin Peng、Meng Chen、Rong-Bin Huang、Yuan L. Chow、Lan-Sun Zheng

  DOI：10.1021/jo048190+

  日期：2005.2.1

  The forced one-electron reduction of carbon tetrachloride with sodium in a sealed steel vessel is shown to have a narrow window of conditions to arrest the reaction at the polychlorinated aromatic hydrocarbons (PCAHs), as well as to prevent the reaction from proceeding all the way to the final stage of graphite and other carbon solids. The intermediates are quenched with toluene or benzene to give

  已显示在密封的钢制容器中用钠对四氯化碳进行单电子强迫还原具有狭窄的条件窗口，可在多氯代芳烃（PCAH）处阻止反应，并防止反应一直进行。到石墨和其他碳固体的最后阶段。用甲苯或苯淬灭中间体，得到亲电子取代产物，用水淬灭，得到喹啉作为主要产物。产品模式使我们提出了卡宾全氯苯并[ c，d] pyren-6-亚烷基或其可逆的二聚体作为主要中间体，在苛刻条件下可以生存直到与这些亲核试剂接触。卡宾主要由芳族共振稳定化而提出，其具有类似于叶立德电子结构的离域单线态，因此经历了观察到的离子反应，而不是典型的卡宾反应。这项工作是在分子化学和纳米材料化学之间的碳网络的结构演变的机制链接。
• Guest-induced conformational change of 2,5,7,8,9,10-Hexachloro-1,3,4,6-tetrakis-(4-methoxy-phenylsulfanyl)-fluoranthene via CH⋯π, CH⋯Cl and π⋯π interaction
  作者：Shun-Liu Deng、Fei-Fei Zhong、Hua Liang、Rong-Bin Huang、Lan-Sun Zheng

  DOI：10.1016/j.molstruc.2007.05.003

  日期：2008.3

  Abstract The title host molecule exhibits remarkable conformational flexibility in its crystalline inclusion clathrates. The alternation in molecular packing modes of this flexible host molecule, between the cyclohexane and benzene clathrates, corresponds to the sizes and shapes of the guests and the weak molecular forces between the host and the guest. The crystals of cyclohexane clathrate are triclinic

  摘要 标题主体分子在其结晶包合物包合物中表现出显着的构象灵活性。这种柔性主体分子在环己烷和苯包合物之间的分子堆积模式的变化对应于客体的大小和形状以及主体和客体之间的弱分子力。环己烷包合物晶体为三斜晶系，空间群 P 1¯，a = 10.3996(10), b = 11.1750(11), c = 21.694(2) A, α = 103.628(2)°, β = 94.885(2) °, γ = 92.910(2)°, V = 2434.8(4) A3 and Z = 2. 苯包合物晶体为单斜晶系，空间群 P2(1)/c, a = 10.774(3), b = 10.845( 3), c = 41.063(11) A, β = 96.497(5)°, V = 4768(2) A3 和 Z = 4。
• BALLESTER, M.;CASTANER, J.;RIERA, J.;PARES, J., AN. QUIM. PUBL. REAL SOC. ESP. FIS. Y QUIM., 1980, 76, N 2, 157-170
  作者：BALLESTER, M.、CASTANER, J.、RIERA, J.、PARES, J.

  DOI：——

  日期：——
• US4504404A
  申请人：——

  公开号：US4504404A

  公开（公告）日：1985-03-12
• Glow discharge synthesis and molecular structures of perchlorofluoranthene and other perchlorinated fragments of buckminsterfullerene
  作者：Su-Yuan Xie、Rong-Bin Huang、Li-Hua Chen、Wei-Jie Huang、Lan-Sun Zheng

  DOI：10.1039/a806160b

  日期：——

  A series of perchlorinated fragments of buckminsterfullerene were prepared by glow discharge using chloroform vapor; their structural features are of significance in understanding the formation mechanism of fullerenes.

  利用氯仿蒸汽通过辉光放电制备了一系列龅牙匠富勒烯的高氯碎片；它们的结构特征对于了解富勒烯的形成机理具有重要意义。