[C(3-Cl-C6H4N)(iPrNH)2][HOTf] | 1334550-99-0

• 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: [C(3-Cl-C6H4N)(iPrNH)2][HOTf]
• 英文别名: 1-(3-Chlorophenyl)-2,3-di(propan-2-yl)guanidine;trifluoromethanesulfonic acid
• CAS: 1334550-99-0
• 化学式: CHF₃O₃S*C₁₃H₂₀ClN₃
• 分子量: 403.853
• InChiKey: CYHMKAWOKRQVAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.91
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  99.2
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-氯苯胺 、 N,N'-二异丙基碳二亚胺 、 zinc trifluoromethanesulfonate 在 四氢呋喃 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以94%的产率得到[C(3-Cl-C6H4N)(iPrNH)2][HOTf]
  参考文献：
  名称：

  One-Pot Synthesis and Unpredicted Hydrogen Bonds of the Guanidinium Triflates from Readily Available Amines, Carbodiimides, and Zn(OTf)₂

  摘要：

  The first synthesis of trisubstituted guanidinium triflates has been achieved by a simple one-step procedure from readily available amines, carbodiimides, and Zn(OTf)(2). X-ray analysis revealed they adopt 1-D chain-like or novel 3-D hydrogen-bonded networks, which have not been reported previously in the solid structure of guanidinium salts. Isolation of a binuclear zinc complex and its subsequent carbodiimide insertion provide the insight into the mechanism for the formation of guanidinium triflates.

  DOI：

  10.1021/om2006613

文献信息

• One-Pot Synthesis and Unpredicted Hydrogen Bonds of the Guanidinium Triflates from Readily Available Amines, Carbodiimides, and Zn(OTf)₂
  作者：Dongzhen Li、Yang Wang、Wen-Xiong Zhang、Shaoguang Zhang、Jie Guang、Zhenfeng Xi

  DOI：10.1021/om2006613

  日期：2011.10.10

  The first synthesis of trisubstituted guanidinium triflates has been achieved by a simple one-step procedure from readily available amines, carbodiimides, and Zn(OTf)(2). X-ray analysis revealed they adopt 1-D chain-like or novel 3-D hydrogen-bonded networks, which have not been reported previously in the solid structure of guanidinium salts. Isolation of a binuclear zinc complex and its subsequent carbodiimide insertion provide the insight into the mechanism for the formation of guanidinium triflates.