2,6-di-tert-butyl-4-<α-morpholino-α-(2-hydroxy-1-naphthyl)methyl>phenol | 147711-19-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2,6-di-tert-butyl-4-<α-morpholino-α-(2-hydroxy-1-naphthyl)methyl>phenol
• 英文别名: 1-[(3,5-Di-tert-butyl-4-hydroxyphenyl)(morpholin-4-yl)methyl]naphthalen-2-ol；1-[(3,5-ditert-butyl-4-hydroxyphenyl)-morpholin-4-ylmethyl]naphthalen-2-ol
• CAS: 147711-19-1
• 化学式: C₂₉H₃₇NO₃
• 分子量: 447.618
• InChiKey: NEARPYRYUBUGBV-UHFFFAOYSA-N

物化性质

• 沸点：
  535.5±45.0 °C(Predicted)
• 密度：
  1.133±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  52.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,6-di-tert-butyl-4-<α-morpholino-α-(2-hydroxy-1-naphthyl)methyl>phenol 在 二硫化碳 作用下， 以 乙醇 为溶剂， 反应 48.0h， 生成 2,6-di-tert-butyl-4-((2-hydroxynaphthalen-1-yl)methylene)cyclohexa-2,5-dienone
  参考文献：
  名称：

  Photo- and thermochromic mannich bases. 1. Mannich bases from 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-naphthols

  摘要：

  Mannich bases exhibiting photo- and thermochromic properties in solutions were synthesized from 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-naphthols. An investigation of an acetyl derivative of methylenequinone, modeling a product of photo- and thermochromic transformations, proved that the color change of solutions of the Mannich bases is due to reversible dissociation into colored methylenequinones and morpholine. On the basis of data of x-ray diffraction analysis of one of the Mannich bases, characteristics of their molecular structure were determined, and reasons were stated for their effect on the dissociation mechanism.

  DOI：

  10.1007/bf00863826
• 作为产物：
  描述：

  吗啉 、 2-萘酚 、 3,5-二叔丁基-4-羟基苯甲醛 在 zinc(II) chloride 作用下， 反应 3.0h， 以40.2%的产率得到2,6-di-tert-butyl-4-<α-morpholino-α-(2-hydroxy-1-naphthyl)methyl>phenol
  参考文献：
  名称：

  Photo- and thermochromic mannich bases. 1. Mannich bases from 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-naphthols

  摘要：

  Mannich bases exhibiting photo- and thermochromic properties in solutions were synthesized from 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-naphthols. An investigation of an acetyl derivative of methylenequinone, modeling a product of photo- and thermochromic transformations, proved that the color change of solutions of the Mannich bases is due to reversible dissociation into colored methylenequinones and morpholine. On the basis of data of x-ray diffraction analysis of one of the Mannich bases, characteristics of their molecular structure were determined, and reasons were stated for their effect on the dissociation mechanism.

  DOI：

  10.1007/bf00863826