(2s,4s,6s)-2,4,6-tris(chloromethyl)-1,3,5-trioxane | 1499-03-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三氧烷
• 英文名称: (2s,4s,6s)-2,4,6-tris(chloromethyl)-1,3,5-trioxane
• 英文别名: 2r,4c,6c-tris-chloromethyl-[1,3,5]trioxane；2r,4c,6c-Tris-chlormethyl-[1,3,5]trioxan；Chloroacetaldehyd-Trimer
• CAS: 1499-03-2
• 化学式: C₆H₉Cl₃O₃
• 分子量: 235.495
• InChiKey: DZPKGHCUNRKJJO-FPFOFBBKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.74
• 重原子数：
  12.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  27.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (2s,4s,6s)-2,4,6-tris(chloromethyl)-1,3,5-trioxane 在 四丁基亚硝酸铵 作用下， 以 氘代苯 为溶剂， 生成 C₆H₆Cl₆O₃*NO₂^(1-)
  参考文献：
  名称：

  Novel Ionophores with 2n-Crown-n Topology: Anion Sensing via Pure Aliphatic C–H···Anion Hydrogen Bonding

  摘要：

  A series of novel coronands having a 2n-crown-n topology based on trioxane (6-crown-3) derivatives are designed and characterized. These neutral hosts can sense anions through pure aliphatic C-H hydrogen bonding (HB) in condensed phases due to the unusual topology of 2n-crown-n. C-H bonds are strongly polarized by two adjacent oxygen atoms in this scaffold. These hosts provide a rare opportunity to modulate anion binding strength by changing the electronic nature of aliphatic C-H bonds and offer ease of synthesis.

  DOI：

  10.1021/ol402819m
• 作为产物：
  描述：

  氯乙醛缩二乙醇 在 草酸 作用下， 生成 (2s,4s,6s)-2,4,6-tris(chloromethyl)-1,3,5-trioxane
  参考文献：
  名称：

  De Bievre et al., Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 550,551

  摘要：

  DOI：

文献信息

• Novel Ionophores with 2<i>n</i>-Crown-<i>n</i> Topology: Anion Sensing via Pure Aliphatic C–H···Anion Hydrogen Bonding
  作者：Genggongwo Shi、Changdev G. Gadhe、Sung-Woo Park、Kwang S. Kim、Jongmin Kang、Humaira Seema、N. Jiten Singh、Seung Joo Cho

  DOI：10.1021/ol402819m

  日期：2014.1.17

  A series of novel coronands having a 2n-crown-n topology based on trioxane (6-crown-3) derivatives are designed and characterized. These neutral hosts can sense anions through pure aliphatic C-H hydrogen bonding (HB) in condensed phases due to the unusual topology of 2n-crown-n. C-H bonds are strongly polarized by two adjacent oxygen atoms in this scaffold. These hosts provide a rare opportunity to modulate anion binding strength by changing the electronic nature of aliphatic C-H bonds and offer ease of synthesis.
• De Bievre et al., Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 550,551
  作者：De Bievre et al.

  DOI：——

  日期：——