(1,2-bis[2-(o-hydroxyphenoxy)ethoxy]ethane)thiocyanatoammonium | 837428-65-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (1,2-bis[2-(o-hydroxyphenoxy)ethoxy]ethane)thiocyanatoammonium
• CAS: 837428-65-6
• 化学式: CNS*C₁₈H₂₂O₆*H₄N
• 分子量: 410.491
• InChiKey: RMVCOICRXFVVHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.98
• 重原子数：
  28.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  137.67
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 1,8-bis(2-hydroxyphenoxy)-3,6-dioxaoctane 以 水 、 丙酮 为溶剂， 生成 (1,2-bis[2-(o-hydroxyphenoxy)ethoxy]ethane)thiocyanatoammonium
  参考文献：
  名称：

  Crystal Structure of the Complex of 1,2-Bis[2-(o-hydroxyphenoxy)ethoxy]ethane with Ammonium Thiocyanate

  摘要：

  The complex of the podand 1,2-bis[2-(o-hydroxyphenoxy)ethoxy]ethane (L) with ammonium thiocyanate, [NH4(SCN)L], was prepared and studied by single crystal X-ray diffraction. This is a host-guest complex; in its molecule the podand L is "wrapped" around the NH4+ cation, which forms hydrogen bonds with all the six oxygen atoms of the podand and one hydrogen bond with the sulfur atom of the SCN- anion. The geometric parameters (bond lengths, bond angles, torsion angles, etc.) of the molecule of [NH4(SCN)L] and packing of the molecules in the crystal were determined. The molecules are linked into infinite polymeric chains by intermolecular hydrogen bonds O-(HNCS)-N-....

  DOI：

  10.1023/b:rugc.0000045860.21983.6d