3-(Isopropyloxy)-8-methoxy-3'-methyl-6-nitrospiro | 59080-68-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3-(Isopropyloxy)-8-methoxy-3'-methyl-6-nitrospiro
• 英文别名: 3'-Isopropoxy-8'-methoxy-3-methyl-6'-nitro-spiro；3'-isopropoxy-8'-methoxy-3-methyl-6'-nitro-3H-spiro[benzothiazole-2,2'-chromene]；8'-Methoxy-3-methyl-6'-nitro-3'-propan-2-yloxyspiro[1,3-benzothiazole-2,2'-chromene]
• CAS: 59080-68-1
• 化学式: C₂₀H₂₀N₂O₅S
• 分子量: 400.455
• InChiKey: FBQIOUGBVKKAHF-UHFFFAOYSA-N

物化性质

• 熔点：
  235 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
• 沸点：
  602.1±55.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-(Isopropyloxy)-8-methoxy-3'-methyl-6-nitrospiro 以 甲苯 为溶剂， 生成 6-[2-Isopropoxy-2-[3-methyl-3H-benzothiazol-(2E)-ylidene]-eth-(E)-ylidene]-2-methoxy-4-nitro-cyclohexa-2,4-dienone
  参考文献：
  名称：

  Computer Analysis of the Thermoreversible Photochromism of Spiropyranne Compounds: Evaluation of Absorption Spectrum and Quantum Yield

  摘要：

  We propose a general method for the computer analysis of the thermoreversible photochromism. By combining numerical integration of the photokinetic equations and least square adjustement of the quantum yield (Phi) and absorption coefficients (epsilon), it is possible to fit accurately the experimental absorbance vs time recorded during continuous monochromatic irradiation. The method is applied to a spiro [benzothiazoline - benzopyranne] compound.

  DOI：

  10.1080/10587259408037828
• 作为产物：
  描述：

  以 甲苯 为溶剂， 生成 3-(Isopropyloxy)-8-methoxy-3'-methyl-6-nitrospiro
  参考文献：
  名称：

  Kinetic Analysis of Photochromic Systems under Continuous Irradiation. Application to Spiropyrans

  摘要：

  The kinetics of spiropyran photochromic systems in solution in a stirred batch reactor continuously irradiated with monochromatic light was studied by UV/visible spectrophotometry. The plots of absorbance vs time were analyzed, and the desired parameters (quantum yields, UV/visible spectrum of the unstable photomerocyanine, ...) were extracted from an iterative computation which fitted the calculated curves to the experimental ones on the basis of a representative model of the reaction mechanism. The method was applied to spiro-[benzothiazoline-2',2-benzopyran] whose corresponding photomerocyanine has a lifetime of 100 s in toluene; the two quantum yields of the direct process of photocoloration and the reverse reaction of photobleaching could be determined along with the spectrum of the corresponding photomerocyanine. To demonstrate the general nature of the photokinetic method, it was applied to the reaction of spiro[indoline-2',2-benzopyran], where the main photochromic process is accompanied by a photodegradation. Despite this interfering phenomenon, the photokinetic method could be used to extract the parameters of the main photochromic process. It also showed that the photodegradation products catalyzed the thermal back-isomerization. The order of magnitude of the rate constant of this catalytic process and the quantum yields of photodegradation were estimated.

  DOI：

  10.1021/jp9531117

文献信息

• Samat,A. et al., Bulletin de la Societe Chimique de France, 1975, p. 2627 - 2633
  作者：Samat,A. et al.

  DOI：——

  日期：——
• SAMAT A.; KISTER J.; GARNIER F.; METZGER J.; GUGLIELMETTI R., BULL. SOC. CHIM. FRANCE <BSCF-AS>, 1975, NO 11-12, PART. 2, 2627-2633,
  作者：SAMAT A.、 KISTER J.、 GARNIER F.、 METZGER J.、 GUGLIELMETTI R.

  DOI：——

  日期：——