4-nitrophenol-O-d | 35433-51-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-nitrophenol-O-d
• 英文别名: 4-nitrophenol-d₁；4-Nitro-deuterophenol；p-Nitro-O-Deuterophenol；p-Nitrophenol (deuteriert)；O-deuterio-4-nitro-phenol；4-Nitro(O-~2~H)phenol；1-deuteriooxy-4-nitrobenzene
• CAS: 35433-51-3
• 化学式: C₆H₅NO₃
• 分子量: 140.103
• InChiKey: BTJIUGUIPKRLHP-DYCDLGHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (O-2H)苯酚 、 4-nitrophenol-O-d 、 (2,4-二硝基苯基)苯甲酸酯 在 potassium hydrogencarbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 苯甲酸苯酯 、 4-硝基苯基安息香酸 、 苯酚,2,4-二硝基-,盐钾
  参考文献：
  名称：

  Enthalpy-entropy correlations in reactions of 2,4-dinitrophenyl benzoate with phenols in the presence of potassium hydrogen carbonate and with potassium phenoxides in dimethylformamide

  摘要：

  Temperature dependences of the relative reactivity of substituted phenols RC6H4OH in the presence of potassium hydrogen carbonate and of potassium phenoxides RC6H4O-K+ toward 2,4-dinitrophenyl benzoate in dimethylformamide were studied using the competitive reactions technique. Correlation analysis of the relative rate constants k (R)/k (H) and differences in the activation parameters (Delta Delta H (not equal) and Delta Delta S (not equal)) of competitive reactions revealed the existence of two isokinetic series for each type of nucleophiles. The mechanism of transesterification was interpreted in terms of an approach based on analysis of the effect of substituent in the nucleophile on the activation parameters.

  DOI：

  10.1134/s1070428011060030
• 作为产物：
  描述：

  二(对硝基苯)碳酸酯 在 sodium bis(2-ethylhexyl)-sulfosuccinate 作用下， 以 异辛烷 、 重水 为溶剂， 生成 4-nitrophenol-O-d
  参考文献：
  名称：

  Influence of Water Structure on Solvolysis in Water-in-Oil Microemulsions

  摘要：

  The kinetics of solvolysis of diphenylmethyl chloride, 4-nitrophenyl chloroformate, benzoyl chloride, p-anisoyl chloride, and bis(4-nitrophenyl)carbonate in water/AOT/isooctane microemulsions with various water/surfactant mole ratios W (AOT = sodium bis(2-ethylhexyl)sulfosuccinate) were interpreted by using a pseudophase model in which the substrates are assumed to be distributed between the isooctane and interface phases. The W-dependence of the intrinsic rate constants k for solvolysis at the interface depends on the solvolysis mechanism: for S(N)1 reactions, k decreased with W, which is attributed to decreasing polarity of the interface; contrariwise, S(N)2 reactions are accelerated by decreasing W, which is attributed to increasing nucleophilicity of interfacial water.

  DOI：

  10.1021/j100032a041

文献信息

• Critical Aspects of Heme–Peroxo–Cu Complex Structure and Nature of Proton Source Dictate Metal–O_peroxo Breakage versus Reductive O–O Cleavage Chemistry
  作者：Suzanne M. Adam、Isaac Garcia-Bosch、Andrew W. Schaefer、Savita K. Sharma、Maxime A. Siegler、Edward I. Solomon、Kenneth D. Karlin

  DOI：10.1021/jacs.6b11322

  日期：2017.1.11

  equiv overall required), O-O reductive cleavage occurs, giving water, Fe(III), and Cu(II) products; however, a kinetic study reveals a one-electron rate-determining process, ket = 1.6 M-1 s-1 (-90 °C). The intermediacy of a high-valent [(DCHIm)F8FeIV═O] species is thus implied, and separate experiments show that one-electron reduction-protonation of [(DCHIm)F8FeIV═O] occurs faster (ket2 = 5.0 M-1 s-1)

  O2 的 4H+/4e- 还原为水是一种关键的燃料电池反应，在生物学中也通过氧化酶进行，其中包括关键的 OO 键还原裂解步骤。对活性位点模型化合物的机理研究是通过合理设计合成的，以纳入系统变化，可以关注并解决基本问题的答案，包括伴随电子转移的质子化和/或氢键方面。在这里，我们描述了两种低自旋血红素-过氧铜配合物 LS-4DCHIm、[(DCHIm)F8FeIII-(O22-)-CuII(DCHIm)4]+ 和 LS-3DCHIm、[ (DCHIm)F8FeIII-(O22-)-CuII(DCHIm)3]+ (F8 = 四(2,6-二氟苯基)-卟啉酸盐；DCHIm = 1,5-二环己基咪唑)，朝向不同的质子（4-硝基苯酚和[DMF] ·H+](CF3SO3-))（DMF = 二甲基甲酰胺）或电子（十甲基二茂铁 (Fc*)）源。光谱反应性研究表明，LS-3DCHIm 和 LS-4DCHIm 的
• Structures and isotopic fractionation factors of complexes, A1HA2-
  作者：Maurice M. Kreevoy、Tai Ming Liang

  DOI：10.1021/ja00530a002

  日期：1980.5
• Mecke; Rossmy, Zeitschrift fur Elektrochemie und angewandte physikalische Chemie, 1955, vol. 59, p. 866,867
  作者：Mecke、Rossmy

  DOI：——

  日期：——