8-Bromomethyl-6-ethyl-2,2-dimethyl-4H-benzo[1,3]dioxine | 206879-91-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: 8-Bromomethyl-6-ethyl-2,2-dimethyl-4H-benzo[1,3]dioxine
• 英文别名: 8-(bromomethyl)-6-ethyl-2,2-dimethyl-4H-1,3-benzodioxine
• CAS: 206879-91-6
• 化学式: C₁₃H₁₇BrO₂
• 分子量: 285.181
• InChiKey: BUCPLLFSBBBFIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  8-Bromomethyl-6-ethyl-2,2-dimethyl-4H-benzo[1,3]dioxine 在 sodium hydride 作用下， 反应 20.67h， 生成 6-ethyl-8-[[2-(methoxymethoxy)-3-[(2,2,6-trimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]phenyl]methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxine
  参考文献：
  名称：

  Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State

  摘要：

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.

  DOI：

  10.1021/jo971945a
• 作为产物：
  描述：

  4-ethyl-2,6-bis(hydroxymethyl)phenol 在 四溴化碳 、 对甲苯磺酸 、 三苯基膦 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 9.5h， 生成 8-Bromomethyl-6-ethyl-2,2-dimethyl-4H-benzo[1,3]dioxine
  参考文献：
  名称：

  Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State

  摘要：

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.

  DOI：

  10.1021/jo971945a

文献信息

• Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State
  作者：Kazunori Tsubaki、Tadamune Otsubo、Kiyoshi Tanaka、Kaoru Fuji、Takayoshi Kinoshita

  DOI：10.1021/jo971945a

  日期：1998.5.1

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.