3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol | 1318805-46-7

• 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: 3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol
• CAS: 1318805-46-7
• 化学式: C₁₃H₁₆N₂O
• 分子量: 216.283
• InChiKey: NOCAYWMKIJAEPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.04
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  38.05
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol 、 二苯基氯化膦 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 8.0h， 生成
  参考文献：
  名称：

  Synthesis and characterization of new (pyrazolyl)aryl phosphinite PCN pincer palladium(II) complexes

  摘要：

  Two unsymmetrical PCN pincer Pd(II) complexes 3a-3b which are based on (pyrazolyl)aryl phosphinite ligands and contain two fused six-membered palladacycles have been synthesized from 3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol (2) by one-pot phosphorylation/palladation reaction via C-H bond activation of the related ligands. The pyrazole-coordinated phosphine-free Pd(II) complex (4) was also isolated in the preparation of pincer complex 3a. The new complexes were characterized by elemental analysis, (1)H NMR, (13)C NMR, (31)P {(1)H} NMR (for pincer complexes) and IR spectra. And the molecular structures of 3b and 4 have been further determined by X-ray single-crystal diffraction. The pincer Pd complexes 3a and 3b exhibited rather low activity in the allylation of benzaldehyde. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2011.04.034
• 作为产物：
  描述：

  间苯二甲醛 在 sodium tetrahydroborate 、 三溴化磷 作用下， 以 甲醇 为溶剂， 生成 3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol
  参考文献：
  名称：

  Synthesis and characterization of new (pyrazolyl)aryl phosphinite PCN pincer palladium(II) complexes

  摘要：

  Two unsymmetrical PCN pincer Pd(II) complexes 3a-3b which are based on (pyrazolyl)aryl phosphinite ligands and contain two fused six-membered palladacycles have been synthesized from 3-(3,5-dimethylpyrazol-1-ylmethyl)benzyl alcohol (2) by one-pot phosphorylation/palladation reaction via C-H bond activation of the related ligands. The pyrazole-coordinated phosphine-free Pd(II) complex (4) was also isolated in the preparation of pincer complex 3a. The new complexes were characterized by elemental analysis, (1)H NMR, (13)C NMR, (31)P {(1)H} NMR (for pincer complexes) and IR spectra. And the molecular structures of 3b and 4 have been further determined by X-ray single-crystal diffraction. The pincer Pd complexes 3a and 3b exhibited rather low activity in the allylation of benzaldehyde. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2011.04.034