1-(对甲氧基苄基)茚 | 101596-41-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 中文名称: 1-(对甲氧基苄基)茚
• 英文名称: 1-(p-methoxy benzyl)indene
• 英文别名: 3-(4-methoxybenzyl)-1H-indene；4-inden-3-ylmethyl-anisole；4-Inden-3-ylmethyl-anisol；1-Anisyl-inden；1-(4-Methoxy-benzyl)-inden；3-[(4-methoxyphenyl)methyl]-1H-indene
• CAS: 101596-41-2
• 化学式: C₁₇H₁₆O
• 分子量: 236.313
• InChiKey: OGTWDLQDSBYLQD-UHFFFAOYSA-N

物化性质

• 沸点：
  380.8±21.0 °C(Predicted)
• 密度：
  1.114±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  1-(对甲氧基苄基)茚 在 sodium ethanolate 作用下， 生成 (E)-1-(4-methoxybenzylidene)-2,3-dihydro-1H-indene
  参考文献：
  名称：

  Thiele; Merck, Justus Liebigs Annalen der Chemie, 1918, vol. 415, p. 260

  摘要：

  DOI：
• 作为产物：
  描述：

  4-甲氧基苯甲醛 在 乙醚 、 aluminium amalgam 、 potassium carbonate 作用下， 生成 1-(对甲氧基苄基)茚
  参考文献：
  名称：

  Thiele; Buehner, Justus Liebigs Annalen der Chemie, 1906, vol. 347, p. 269

  摘要：

  DOI：

文献信息

• Facile Benzylic Alkylation of Arenes with Alcohols by Catalysis with Spirocyclic NHC Ir ^III Pincer Complex
  作者：Kun‐Long Dai、Qi‐Long Chen、Wen‐Ping Xie、Ka Lu、Zhi‐Bo Yan、Meng Peng、Chang‐Kun Li、Yong‐Qiang Tu、Tong‐Mei Ding

  DOI：10.1002/anie.202206446

  日期：2022.9.19

  A facile IrIII-catalyzed benzylic alkylation of arenes with alcohols has been accomplished via borrowing hydrogen (BH) pathways, and the newly developed spirocyclic NHC IrIII pincer complex (Cat A) serves as an efficient catalyst for this atom-economical and greener transformation. Some drug or bioactive molecules and functional material templates can be easily constructed by this strategy.

  通过借氢 (BH) 途径实现了一种简单的 Ir III催化的芳烃与醇的苄基烷基化，新开发的螺环 NHC Ir III钳形配合物 (Cat A) 可作为这种原子经济和绿色转化的有效催化剂. 一些药物或生物活性分子和功能材料模板可以通过这种策略轻松构建。
• Wueest, Justus Liebigs Annalen der Chemie, 1918, vol. 415, p. 302
  作者：Wueest

  DOI：——

  日期：——
• Polymerization of ethene with zirconocene catalysts: an experimental and quantum chemical study of the influence of para-substituent in benzyl in bis{η5-(1-benzyl)indenyl}zirconium dichlorides
  作者：Erkki Aitola、Marina Surakka、Timo Repo、Mikko Linnolahti、Kristian Lappalainen、Kaisa Kervinen、Martti Klinga、Tapani Pakkanen、Markku Leskelä

  DOI：10.1016/j.jorganchem.2004.09.089

  日期：2005.1

  The meso- and rac-like isomers of bis eta(5)-(1-benzyl)indenyl) zirconium dichloride (5), bis eta(5)-(1-para-methoxybenzyl)indenyl} zirconium dichloride (6), bis eta(5)-(1-para-fluoro-benzyl)indenyl zirconium dichloride (7) and bis eta(5)-(1-phenylethyl)indenyl} zirconium dichloride (8) were synthesized and isolated. Solid-state structures of meso- and rac-like 5 were determined by X-ray structure analysis. Polymerization properties of the methylaluminoxane (MAO) activated diastereomers of complexes 5-8 were studied in ethene polymerizations under different monomer concentrations. The rac-like isomer of 1-phenylethyl-substituted 8/MAO showed significantly higher activity than the 1-benzyl substituted analogs 5-7/MAO. In addition, rac-8/MAO behaves like a single center catalyst producing polyethene with narrow molar mass distribution (1.8-1.9), while diastereomers of 5-7/MAO produce polymers with molar mass distributions varying from 2.7 up to 10.3. The rac and meso-like isomers of 5-7/MAO have different response on the monomer concentration. Quantum chemical calculations suggest a strong interaction between the benzyl substituent and the electron deficient zirconium center. The phenyl metal coordination energies depend on the electronic properties of the para-substituent. In 8/MAO, due to the ethyl spacer, the coordination does not have a significant role and therefore much higher activity and single center polymerization behavior is observed. (C) 2004 Elsevier B.V. All rights reserved.