1',3',3'-trimethyl-7-nitrospiro[indoline-2',2-2H-phenanthro[9,10-b]-1,4-oxazine] | 131442-72-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 1',3',3'-trimethyl-7-nitrospiro[indoline-2',2-2H-phenanthro[9,10-b]-1,4-oxazine]
• CAS: 131442-72-3
• 化学式: C₂₆H₂₁N₃O₃
• 分子量: 423.471
• InChiKey: WLCMSVWCPLQNMN-UHFFFAOYSA-N

物化性质

• 熔点：
  293 °C(Solvent: Ethanol)
• 沸点：
  666.9±55.0 °C(predicted)
• 密度：
  1.34±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.12
• 重原子数：
  32.0
• 可旋转键数：
  1.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  67.97
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1',3',3'-trimethyl-7-nitrospiro[indoline-2',2-2H-phenanthro[9,10-b]-1,4-oxazine] 生成
  参考文献：
  名称：

  Direct Nitration Reactions of Photochromic Spirooxazines

  摘要：

  A direct nitration of photochromic spirooxazines was carried out by three different methods. The molecular structure of main products was determined by NMR H-1 and C-13 spectra. The nitration mechanisms were proposed. It was shown that only nitration by mixture of nitric and sulfuric acids gives photochromic compounds with nitrogroup in aryloxazine ring.

  DOI：

  10.1080/15421400590946875
• 作为产物：
  描述：

  以 甲苯 为溶剂， 生成 1',3',3'-trimethyl-7-nitrospiro[indoline-2',2-2H-phenanthro[9,10-b]-1,4-oxazine]
  参考文献：
  名称：

  Direct Nitration Reactions of Photochromic Spirooxazines

  摘要：

  A direct nitration of photochromic spirooxazines was carried out by three different methods. The molecular structure of main products was determined by NMR H-1 and C-13 spectra. The nitration mechanisms were proposed. It was shown that only nitration by mixture of nitric and sulfuric acids gives photochromic compounds with nitrogroup in aryloxazine ring.

  DOI：

  10.1080/15421400590946875

文献信息

• Nitration of photochromic spirophenanthroxazine
  作者：N. L. Zaichenko、A. S. Shashkov、L. S. Kol'tsova、A. I. Shienok、V. S. Marevtsev

  DOI：10.1007/s11172-006-0028-2

  日期：2005.7

  Nitration of photochromic spirophenanthrooxazine with three different reagents (cupric nitrate, NaNO2 in acetic acid, and HNO3-H2SO4) was studied. The major reaction products were specified and characterized by 1H and 13C NMR and mass spectra. The mechanisms of their formation were proposed. Only the nitration with a mixture of nitric and sulfuric acids yielded a photochromic product containing the nitro group in the phenanthrene fragment.

  用三种不同的试剂(硝酸铜、醋酸中的亚硝酸钠和硝硫混酸)对光致变色螺吩噁嗪进行硝化反应进行了研究。通过氢谱、碳谱和质谱对主要反应产物进行了表征和鉴定。提出了它们的生成机理。只有用硝硫混酸进行硝化才能得到在菲环片段上含有硝基的光致变色产物。