3-乙基-2-甲基-5-苯基苯并噁唑-3-碘 | 54919-49-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 3-乙基-2-甲基-5-苯基苯并噁唑-3-碘
• 英文名称: 2-methyl-3-ethyl-5-phenyl-1H-benzoxazolium iodide
• 英文别名: 2-methyl-5-phenyl-3-ethylbenzoxazolium iodide；3-ethyl-2-methyl-5-phenyl-benzooxazolium; iodide；3-ethyl-2-methyl-5-phenyl-benzoxazolium; iodide；3-Aethyl-2-methyl-5-phenyl-benzoxazolium; Jodid；2-Methyl-5-phenyl-benzoxazol-ethojodid；Benzoxazolium, 3-ethyl-2-methyl-5-phenyl-, iodide；3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;iodide
• CAS: 54919-49-2
• 化学式: C₁₆H₁₆NO*I
• 分子量: 365.214
• InChiKey: CLPLIUWFTTYYLG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.72
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  17
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-乙基-2-甲基-5-苯基苯并噁唑-3-碘 、 N-[5-anilino-3-chloro-2,4-(ethane-1,3-diyl)-2,4-pentadiene-1-ylidene]anilinium chloride 在 三乙胺 作用下， 以 吡啶 为溶剂， 生成 2-[(E)-2-{(3E)-2-氯-3-[(2Z)-2-(3-乙基-5-苯基-1,3-苯并恶唑-2(3H)-亚基)亚乙基]-1-环戊烯-1-基}乙烯基]-3-乙基-5-苯基-1,3-苯并恶唑-3-鎓碘化物
  参考文献：
  名称：

  Slominskii,Yu.L. et al., Journal of Organic Chemistry USSR (English Translation), 1978, vol. 14, p. 2046 - 2051

  摘要：

  DOI：

文献信息

• Structure of rhodanine cyanine dyes, spectroscopy and performance in photographic emulsions
  作者：Zheng-Hong Peng、Xiang-Feng Zhou、Suzanne Carroll、Herman J. Geise、Bi-xian Peng、Roger Dommisse、Eddy Esmans、Robert Carleer

  DOI：10.1039/jm9960601325

  日期：——

  The synthesis is reported of eight pyridine–, benzothiazole– and benzimidazole–rhodanine zeromethine merocyanines as blue–sensitising dyes (1–8), and of three benzoxazole-rhodanine dimethine merocyanines as green-sensitising dyes (9–11). The compounds were characterised from UV–VIS, mass spectroscopic and NMR data, and the purity of the products was analysed using HPLC. Oxidation potentials were measured using cyclic voltammetry. Ionisation potentials and electron affinities were obtained by semi-empirical MOPAC calculations. The charge-density distributions of the pyridine and benzothiazole rhodanine dyes are in agreement with assignments in NMR spectroscopy. A linear dependence is found between the oxidation potential and ionisation potential, as well as between the reduction potential and electron affinity. Reflection spectra of 6 and 7 coated on photographic emulsions showed J-aggregate absorption at λ= 450 and 465 nm, respectively. The sensitising properties of the merocyanine dyes were evaluated in actual photographic T-grain emulsions.

  报告了 8 种作为蓝色敏化染料的吡啶、苯并噻唑和苯并咪唑-罗丹宁零甲胺美拉德花青素（1-8）和 3 种作为绿色敏化染料的苯并恶唑-罗丹宁二甲胺美拉德花青素（9-11）的合成。根据紫外可见光谱、质谱和核磁共振数据对这些化合物进行了表征，并使用高效液相色谱分析了产品的纯度。使用循环伏安法测量了氧化电位。电离电位和电子亲和力是通过半经验 MOPAC 计算获得的。吡啶和苯并噻唑罗丹宁染料的电荷密度分布与核磁共振光谱的分配一致。氧化电位和电离电位之间以及还原电位和电子亲和力之间呈线性关系。涂在感光乳剂上的 6 和 7 的反射光谱显示，在 λ= 450 和 465 纳米处分别有 J-聚集吸收。在实际的照相 T 粒乳剂中对梅洛菁染料的敏化特性进行了评估。
• Crown-containing styryl dyes
  作者：S. P. Gromov、O. A. Fedorova、M. V. Alfimov、S. I. Druzhinin、M. V. Rusalov、B. M. Uzhinov

  DOI：10.1007/bf00707228

  日期：1995.10

  Novel crown ether styryl dyes containing heterocyclic residues with various substituents were synthesized. The fluorescence and absorption spectra of thetrans-isomers of crown ether styryl dyes and their complexes with metal cations were studied. Based on spectral data, the influence of the nature of a heterocyclic residue, the crown ether fragment, and the temperature on the fluorescence of dyes and

  合成了含有各种取代基杂环残基的新型冠醚苯乙烯基染料。研究了冠醚苯乙烯基染料的反式异构体及其与金属阳离子的配合物的荧光和吸收光谱。基于光谱数据，阐明了杂环残基的性质、冠醚片段和温度对染料及其与金属阳离子的配合物的荧光的影响。
• Shchelkina,E.P.; Kazymov,A.V., Journal of Organic Chemistry USSR (English Translation), 1972, vol. 8, p. 641 - 646
  作者：Shchelkina,E.P.、Kazymov,A.V.

  DOI：——

  日期：——
• MONICH, N. V.;LYUBICH, M. S.;LARINA, S. M.;XUSID, A. X., 5 BCEC. SIMP. ZHIZ. I XIMIYA POLIMETINOV. KRASITELEJ, ZHERNOGOLOVKA, 4-8 +
  作者：MONICH, N. V.、LYUBICH, M. S.、LARINA, S. M.、XUSID, A. X.

  DOI：——

  日期：——
• PINXASOVA, A. Z.;LYUBICH, M. S.;SHAGALOVA, D. YA.;NEXAEVA, L. B., 5 BCEC. SIMP. ZHIZ. I XIMIYA POLIMETINOV. KRASITELEJ, ZHERNOGOLOVKA, 4-8 +
  作者：PINXASOVA, A. Z.、LYUBICH, M. S.、SHAGALOVA, D. YA.、NEXAEVA, L. B.

  DOI：——

  日期：——