2,4-Ditert-butyl-6-[(3,5-dimethylpyrazol-1-yl)methyl]phenol | 1440415-36-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4-Ditert-butyl-6-[(3,5-dimethylpyrazol-1-yl)methyl]phenol
• CAS: 1440415-36-0
• 化学式: C₂₀H₃₀N₂O
• 分子量: 314.471
• InChiKey: IUQDSDVAIVLLGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  38
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-Ditert-butyl-6-[(3,5-dimethylpyrazol-1-yl)methyl]phenol 、 二丁基镁 以 正庚烷 、 甲苯 为溶剂， 以65%的产率得到
  参考文献：
  名称：

  Magnesium and zinc complexes containing pendant pyrazolyl–phenolate ligands as catalysts for ring opening polymerisation of cyclic esters

  摘要：

  Reactions of HOPhtBu(CH2)Pz {4,6-di-tert-butyl-2-(pyrazol-1-yl-methyl)phenol} or HOPhtBu(CH2)Pz(Me) {4,6-di-tert-butyl-2-(3,5-dimethylpyrazol-1-yl-methyl)phenol} with 1.1 equivalent of (MgBu2)-Bu-n in toluene gave the binuclear compounds ((BuMgOPhtBu)-Bu-n(CH2)Pz)(2) (1) or ((BuMgOPhtBu)-Bu-n(CH2)Pz(Me))(2) (2). Treatment of HOPhtBu(CH2)Pz or HOPhtBu(CH2)Pz(Me) with 1.1 equivalent of ZnEt2 in n-hexane yielded binuclear compounds (EtZnOPhtBu(CH2)Pz)(2) (3) and (EtZnOPhtBu(CH2)Pz(Me))(2) (4). Colourless crystals of (ClZnOPhtBu(CH2)Pz)(2) (5) were obtained via the recrystallisation of 3 from a concentrated dichloromethane solution at room temperature. Alternative route for the synthesis of 5 can be achieved via the reaction of HOPhtBu(CH2)Pz with 1.1 equivalent of n-butyllithium in diethylether followed by the treatment of 1.1 equivalent of ZnCl2 in tetrahydrofuran gave compound 5 as binuclear chloride complex. The compounds 2 and 5 were crystallographically characterised. The catalytic activities of 1-5 towards the ring opening polymerisation reactions of cyclic esters in the presence of benzyl alcohol were under investigation. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.04.004
• 作为产物：
  描述：

  3,5-二甲基吡唑 、 2,4-di-tertbutyl-6-chloromethylphenol 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 12.0h， 以73%的产率得到2,4-Ditert-butyl-6-[(3,5-dimethylpyrazol-1-yl)methyl]phenol
  参考文献：
  名称：

  Magnesium and zinc complexes containing pendant pyrazolyl–phenolate ligands as catalysts for ring opening polymerisation of cyclic esters

  摘要：

  Reactions of HOPhtBu(CH2)Pz {4,6-di-tert-butyl-2-(pyrazol-1-yl-methyl)phenol} or HOPhtBu(CH2)Pz(Me) {4,6-di-tert-butyl-2-(3,5-dimethylpyrazol-1-yl-methyl)phenol} with 1.1 equivalent of (MgBu2)-Bu-n in toluene gave the binuclear compounds ((BuMgOPhtBu)-Bu-n(CH2)Pz)(2) (1) or ((BuMgOPhtBu)-Bu-n(CH2)Pz(Me))(2) (2). Treatment of HOPhtBu(CH2)Pz or HOPhtBu(CH2)Pz(Me) with 1.1 equivalent of ZnEt2 in n-hexane yielded binuclear compounds (EtZnOPhtBu(CH2)Pz)(2) (3) and (EtZnOPhtBu(CH2)Pz(Me))(2) (4). Colourless crystals of (ClZnOPhtBu(CH2)Pz)(2) (5) were obtained via the recrystallisation of 3 from a concentrated dichloromethane solution at room temperature. Alternative route for the synthesis of 5 can be achieved via the reaction of HOPhtBu(CH2)Pz with 1.1 equivalent of n-butyllithium in diethylether followed by the treatment of 1.1 equivalent of ZnCl2 in tetrahydrofuran gave compound 5 as binuclear chloride complex. The compounds 2 and 5 were crystallographically characterised. The catalytic activities of 1-5 towards the ring opening polymerisation reactions of cyclic esters in the presence of benzyl alcohol were under investigation. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.04.004