N-benzylethylammonium nitrate | 880554-39-2

• 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: N-benzylethylammonium nitrate
• 英文别名: N-benzylethanamine;nitric acid
• CAS: 880554-39-2
• 化学式: C₉H₁₃N*HNO₃
• 分子量: 198.222
• InChiKey: YUWPUHQLPDFPHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  78.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-(benzotriazol-1-ylmethyl)-N-ethylbenzylamine 在 silver nitrate 作用下， 以 甲醇 为溶剂， 反应 0.08h， 以90%的产率得到N-benzylethylammonium nitrate
  参考文献：
  名称：

  N-Benzylethylammonium nitrate: a three-dimensional hydrogen-bonded framework comprising substructures in zero, one and two dimensions

  摘要：

  The title compound is a salt, C(9)H(14)N(+).NO(3)(-), in which two N-H...O hydrogen bonds and two C-H...O hydrogen bonds generate a three-dimensional framework structure. The combination of one N-H...O hydrogen bond and one C-H...O hydrogen bond generates a finite (zero-dimensional) centrosymmetric R(4)(4)(14) aggregate containing two cations and two anions; the combination of the two N-H...O hydrogen bonds generates a one-dimensional C(2)(2)(6) chain of alternating cations and anions, and the combination of one N-H...O hydrogen bond and two C-H...O hydrogen bonds generates a two-dimensional sheet of alternating R(4)(4)(14) and R(8)(6)(34) rings.

  DOI：

  10.1107/s0108270105031719

文献信息

• <i>N</i>-Benzylethylammonium nitrate: a three-dimensional hydrogen-bonded framework comprising substructures in zero, one and two dimensions
  作者：Rodrigo Abonia、Emerson Rengifo、Justo Cobo、John N. Low、Christopher Glidewell

  DOI：10.1107/s0108270105031719

  日期：2005.11.15

  The title compound is a salt, C(9)H(14)N(+).NO(3)(-), in which two N-H...O hydrogen bonds and two C-H...O hydrogen bonds generate a three-dimensional framework structure. The combination of one N-H...O hydrogen bond and one C-H...O hydrogen bond generates a finite (zero-dimensional) centrosymmetric R(4)(4)(14) aggregate containing two cations and two anions; the combination of the two N-H...O hydrogen bonds generates a one-dimensional C(2)(2)(6) chain of alternating cations and anions, and the combination of one N-H...O hydrogen bond and two C-H...O hydrogen bonds generates a two-dimensional sheet of alternating R(4)(4)(14) and R(8)(6)(34) rings.