4-chloro-2-(dimethylamino)-1-methylpyridinium triflate | 1334844-44-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 4-chloro-2-(dimethylamino)-1-methylpyridinium triflate
• CAS: 1334844-44-8
• 化学式: CF₃O₃S*C₈H₁₂ClN₂
• 分子量: 320.72
• InChiKey: PFUHJQJZIQUPIW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  64.32
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  四(三苯基膦)镍 、 4-chloro-2-(dimethylamino)-1-methylpyridinium triflate 以 四氢呋喃 为溶剂， 以90%的产率得到trans-chloro[2-(dimethylamino)-1-methyl-1H-pyrid-4-ylidene]bis(triphenylphosphine)nickel(II) triflate
  参考文献：
  名称：

  Amine-substituted α-N(standard)- and δ-N(remote)-pyridylidene complexes: Synthesis and bonding

  摘要：

  Reaction of ortho-amino-para-chloro- and ortho-chloro-para-amino-pyridinium triflate with tetrakis(triphenylphosphine) complexes of Ni or Pd afforded by oxidative substitution compounds that can be represented as cationic carbene complexes. NMR as well as X-ray structural studies revealed the role played by the NMe2 and M(PPh)(2)Cl (M = Ni or Pd) substituents in stabilizing the complexes by pi-retro-donation and, consequently, in governing the relative importance of certain mesomeric representations describing their structures. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.038
• 作为产物：
  描述：

  [4-chloro-1-methylpyrid-2(1H)-ylidene]methanamine 、 三氟甲烷磺酸甲酯 以 二氯甲烷 为溶剂， 以84%的产率得到4-chloro-2-(dimethylamino)-1-methylpyridinium triflate
  参考文献：
  名称：

  Amine-substituted α-N(standard)- and δ-N(remote)-pyridylidene complexes: Synthesis and bonding

  摘要：

  Reaction of ortho-amino-para-chloro- and ortho-chloro-para-amino-pyridinium triflate with tetrakis(triphenylphosphine) complexes of Ni or Pd afforded by oxidative substitution compounds that can be represented as cationic carbene complexes. NMR as well as X-ray structural studies revealed the role played by the NMe2 and M(PPh)(2)Cl (M = Ni or Pd) substituents in stabilizing the complexes by pi-retro-donation and, consequently, in governing the relative importance of certain mesomeric representations describing their structures. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.038