1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene | 915782-00-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene
• 英文别名: 1-Methoxy-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene；1-methoxy-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene
• CAS: 915782-00-2
• 化学式: C₁₆H₂₀O
• 分子量: 228.334
• InChiKey: RFBZRRDCAICGGJ-UHFFFAOYSA-N

物化性质

• 沸点：
  317.8±21.0 °C(Predicted)
• 密度：
  0.969±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene 、 三氯化铬 在 n-BuLi 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以35.1%的产率得到η5-1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadienyl chromium dichloride dimer
  参考文献：
  名称：

  New o-methoxyphenylcyclopentadienylchromium (III) complexes: Synthesis, structures and catalytic properties for ethylene polymerization

  摘要：

  Two new ligands 1-(2-methoxyphenyl) -3,4-diphenylcyclopentadiene (1) and 1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene (2), as well as their corresponding cyclopentadienylchromium complexes eta(5)-1-(2-methoxyphenyl)-3,4-diphenylcyclopentadienyl chromium dichloride (3) and eta(5)-1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadienyI chromium dichloride (4) were synthesized and characterized. Molecular structures of 3 and 4 were determined by single-crystal X-ray diffraction. Complexes 3 and 4 were tested as catalyst precursors for ethylene polymerization. When activated with Al(Bu-i)(3) and Ph3C+B(C6F5)(4)(-), complex 3 shows reasonable catalytic activity while 4 exhibits high catalytic activity for ethylene polymerization. The effects of temperature and Al/Cr ratio on the catalytic activity were studied. The molecular weight and melting temperature of the produced polyethylenes were determined. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.11.047
• 作为产物：
  描述：

  2,3,4,5-四甲基-2-环戊烯酮 、 苯甲醚 在 正丁基锂 作用下， 以 正己烷 、 甲苯 为溶剂， 反应 28.0h， 生成 1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene
  参考文献：
  名称：

  一种茂金属配合物及其制备和应用

  摘要：

  本发明涉及茂金属化合物技术领域，具体涉及茂金属配合物及其制备和应用，本发明所述茂金属配合物茂环到中心金属铪的键长及铪金属与增长链碳原子之间的σ键能利于发生烯烃的插入反应，稳定性好，在取代茂环上引入垂悬的氮原子或氧原子，可与中心金属铪原子形成限制几何构型的分子结构，提高催化活性和聚合物分子量，茂金属配合物制备方法简单，实用性好，利用其与助催化剂制成茂金属催化剂组合物，具有高催化活性，参与聚合制备的烯烃聚合物具有1000000以上的重均分子量，摩擦系数小，耐磨性好，是理想的润滑材料。

  公开号：

  CN109776620A

文献信息

• The Fluorine Effect in Zwitterionic Half-Sandwich Iridium(III) Anticancer Complexes
  作者：Yanjing Yang、Lihua Guo、Xingxing Ge、Teng Zhu、Wenjing Chen、Huanxing Zhou、Liping Zhao、Zhe Liu

  DOI：10.1021/acs.inorgchem.9b03006

  日期：2020.1.6

  fluorescence emission, and show potent catalytic activity in converting NADH to NAD+. The effect of the substituents in the η5-CpR ring for these zwitterionic complexes on their anticancer activity was systematically investigated. Surprisingly, the presence of fluorinated substituents gives rise to a significant increase in the anticancer activity. The lipophilicity and cellular uptake levels of these complexes

  通过将氟引入化合物中的合理设计已成功开发了有机抗癌药。然而，很少有关于金属基抗癌复合物中氟的作用的报道。在这项贡献中，我们报告了一系列在η5-CpR环中包含不同取代基的半三明治两性离子铱（III）配合物的合成，表征，化学反应性和生物学活性。配合物Ir1-Ir4和Ir7的分子结构是通过单晶X射线晶体学技术确定的。明显地，溶液中的不对称取代的氟络合物Ir4和Ir6显示出两种构象异构体。这些络合物具有足够的稳定性，表现出荧光发射，并在将NADH转化为NAD +时显示出强大的催化活性。系统地研究了这些两性离子络合物在η5-CpR环中的取代基对其抗癌活性的影响。令人惊讶地，氟化取代基的存在引起抗癌活性的显着提高。这些复合物的亲脂性和细胞摄取水平似乎是其在该系统中细胞毒性的主要因素。微观机制研究表明，典型的复合物Ir4通过能量依赖性途径进入A549癌细胞，并且主要位于溶酶体中。此外，ROS水平的增加，
• Constrained geometry tetramethylcyclopentadienyl-phenoxy titanium complexes: Synthesis, structures and catalytic properties for ethylene polymerization
  作者：Jian-Sheng Xu、Yue-Tao Zhang、Guang-Hua Li、Ying Mu、Shou-Hua Feng

  DOI：10.1016/j.poly.2006.05.015

  日期：2006.11

  The synthesis of a new bidentate ligand, 1-(2-methoxyphenyl)-2,3,4,5-tetramethyl-cyclopentadiene (1), as well as its corresponding constrained geometry titanium complex, 2-tetramethylcyclopentadienyl-phenoxytitanium dichloride [(TCP)TiCl2, 2], was described. Complex 2 was synthesized by reaction of TiCl4 With the lithium salt of 1, followed by CH3Cl elimination at 65 degrees C. Molecular structures of 2 and a known complex, 2-tetramethylcyclopentadienyl-6-methyl-phenoxytitanium dichloride [(TCMP)TiCl2, IVd], were determined by single-crystal X-ray diffraction. The Cp(cent)-Ti-O angles of 107.4 degrees for 2, 107.0 degrees for IVd reveal their sterically open features as catalyst precursors. When activated with Al'Bu-3 and Ph3C+B(C6F5)(4)(-), complex 2 exhibits reasonable catalytic activity for ethylene polymerization, producing polyethylenes with moderate molecular weights and melting points. (C) 2006 Elsevier Ltd. All rights reserved.
• New o-methoxyphenylcyclopentadienylchromium (III) complexes: Synthesis, structures and catalytic properties for ethylene polymerization
  作者：Jiansheng Xu、Wei Gao、Yuetao Zhang、Jincai Li、Ying Mu

  DOI：10.1016/j.jorganchem.2006.11.047

  日期：2007.3

  Two new ligands 1-(2-methoxyphenyl) -3,4-diphenylcyclopentadiene (1) and 1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadiene (2), as well as their corresponding cyclopentadienylchromium complexes eta(5)-1-(2-methoxyphenyl)-3,4-diphenylcyclopentadienyl chromium dichloride (3) and eta(5)-1-(2-methoxyphenyl)-2,3,4,5-tetramethylcyclopentadienyI chromium dichloride (4) were synthesized and characterized. Molecular structures of 3 and 4 were determined by single-crystal X-ray diffraction. Complexes 3 and 4 were tested as catalyst precursors for ethylene polymerization. When activated with Al(Bu-i)(3) and Ph3C+B(C6F5)(4)(-), complex 3 shows reasonable catalytic activity while 4 exhibits high catalytic activity for ethylene polymerization. The effects of temperature and Al/Cr ratio on the catalytic activity were studied. The molecular weight and melting temperature of the produced polyethylenes were determined. (c) 2006 Elsevier B.V. All rights reserved.
• 一种茂金属配合物及其制备和应用
  申请人：上海东化环境工程有限公司

  公开号：CN109776620A

  公开（公告）日：2019-05-21

  本发明涉及茂金属化合物技术领域，具体涉及茂金属配合物及其制备和应用，本发明所述茂金属配合物茂环到中心金属铪的键长及铪金属与增长链碳原子之间的σ键能利于发生烯烃的插入反应，稳定性好，在取代茂环上引入垂悬的氮原子或氧原子，可与中心金属铪原子形成限制几何构型的分子结构，提高催化活性和聚合物分子量，茂金属配合物制备方法简单，实用性好，利用其与助催化剂制成茂金属催化剂组合物，具有高催化活性，参与聚合制备的烯烃聚合物具有1000000以上的重均分子量，摩擦系数小，耐磨性好，是理想的润滑材料。