4-hydroxy-4'-nitrodibenzylideneacetone | 27911-81-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 4-hydroxy-4'-nitrodibenzylideneacetone
• 英文别名: 1-(4-nitrophenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one；1-(4-Hydroxyphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
• CAS: 27911-81-5
• 化学式: C₁₇H₁₃NO₄
• 分子量: 295.295
• InChiKey: YOOZKILJVBIFOV-UHFFFAOYSA-N

物化性质

• 沸点：
  494.0±40.0 °C(Predicted)
• 密度：
  1.323±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-hydroxy-4'-nitrodibenzylideneacetone 在 盐酸 、 platinum(IV) oxide 、 氢气 、 汞 、 锌 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 15.0h， 生成 4-[5-(4-aminophenyl)pentyl]phenol
  参考文献：
  名称：

  Correspondence between Molecular Functionality and Crystal Structures. Supramolecular Chemistry of a Family of Homologated Aminophenols

  摘要：

  The crystal structures and packing features of a family of 13 aminophenols, or supraminols, are analyzed and correlated. These compounds are divided into three groups: (a) compounds 1-5 with methylene spacers of the general type HO-C6H4-(CH2)(n)-C6H4-NH2 (n = 1 to 5) and both OH and NH2 in a para position; (b) compounds 1 a, 2a, 2b, 2c, and 3a in which one or more of the methylene linkers in 1 to 3 are exchanged with an S-atom; and (c) compounds 2d, 1b, and 6a prepared with considerations of crystal engineering and where the crystal structures may be anticipated on the basis of structures 1-5, 1 a, 2a, 2b, 2c, and 3a. These 13 aminols can be described in terms of three major supramolecular synthons based on hydrogen bonding between OH and NH2 groups: the tetrameric loop or square motif, the infinite N(H)O chain, and the beta-As sheet. These three synthons are not completely independent of each other but interrelate, with the structures tending toward the more stable beta-As sheet in some cases. Compounds 1-5 show an alternation in melting points, and compounds with n = even exhibit systematically higher melting points compared to those with n = odd. The alternating melting points are reflected in, and explained by, the alternation in the crystal structures. The n = odd structures tend toward the beta-As sheet as n increases and can be considered as a variable series whereas for n = even, the beta-As sheet is invariably formed constituting a fixed series. Substitution of a methylene group by an isosteric S-atom may causes a change in the crystal structure. These observations are rationalized in terms of geometrical and chemical effects of the functional groups. This study shows that even for compounds with complex crystal structures the packing may be reasonably anticipated provided a sufficient number of examples are available.

  DOI：

  10.1021/ja037227p
• 作为产物：
  描述：

  对羟基苯甲醛 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 48.5h， 生成 4-hydroxy-4'-nitrodibenzylideneacetone
  参考文献：
  名称：

  一种含硫醚三唑的1,4-戊二烯-3-酮类衍生物、制备方法及用途

  摘要：

  本发明公开了一种含硫醚三唑的1,4‑戊二烯‑3‑酮类衍生物、制备方法及用途，其结构通式如下，其中：X为2‑O或4‑O,R为苯基、取代苯基、杂环基或4‑甲基噻唑。本发明对烟草花叶病毒、烟草青枯病菌和水稻百叶枯病菌有较好防治效果。

  公开号：

  CN109721559B

文献信息

• ——
  作者：A. V. Ten'kovtsev、A. E. Trofimov、V. N. Lukoshkin、M. M. Dudkina、F. Boehme、L. Hessler

  DOI：10.1023/a:1013083321442

  日期：——

  A study was made of the ability of the ionic complexes formed by diarylalkadienone chromophores with poly-1,10-decamethyleneacetamidine to exhibit third-order nonlinear-optical effects. The chemical structure of the chromophores was correlated with, the third harmonic generation efficiency.