Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate | 68527-61-7

• 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: Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate
• 英文别名: [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;benzoate
• CAS: 68527-61-7
• 化学式: C₇H₅O₂*C₂₃H₂₅N₂
• 分子量: 450.58
• InChiKey: XXDIMAOKYNRIQM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.44
• 重原子数：
  34
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  46.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N,N-二甲基苯胺 、 过氧化苯甲酰 以 乙腈 为溶剂， 生成 苯甲酸甲酯 、 4,4',4''-tris-dimethylamino-tritylium; benzoate 、 双[4-(二甲氨基)苯基]甲烷 、 N-甲基甲酰苯胺 、 N-甲基苯胺 、 Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate
  参考文献：
  名称：

  The origin and nature of chemiluminescence in the dibenzoylperoxide-dimethylaniline reaction

  摘要：

  AbstractIt has been established that the dibenzoylperoxide (POOP)+dimethylaniline (DMA) reaction is suitable to the slow production of free radicals at ambient temperature and in the absence of oxygen. The process is accompanied by a well measurable chemiluminescence (CL) without added sensitizer. The reaction carried out in acetonitrile is mainly ionic with the formation of radicals in between. We assume the existence of a 2:1 DMA/POOP complex as a possible source of radicals. The kinetics of CL is determined by the formation and decomposition rate of this complex. Calculated rate constant values: k(f) = 3 × 10−3 M−1 s−1 and k(d) = 1 × 10−3 s−1. Based on the spectrum of the CL light and taking into consideration the analytical results we assume that the energy of CL is delivered almost totally by the cage termination product (ΔH(r) =‐385 kJ/mol) formed in excited state and this energy is transferred to the triphenylmethane dye‐salt products (Malachite Green, Crystal Violet) which are the probable emitters of the CL light. Hydroperoxide is not formed in the reaction.

  DOI：

  10.1002/bbpc.19981020219

文献信息

• FUNGICIDAL COMPOSITIONS AND METHODS OF ENHANCING TURFGRASS
  申请人：Surrena Braden

  公开号：US20110250288A1

  公开（公告）日：2011-10-13

  The present disclosure provides fungicidal compositions and methods of enhancing vegetation, e.g. turfgrass. The composition may be a combination of chlorothalonil and malachite green dye. Malachite green oxalate is preferred. This composition is mixed with water and inert ingredients such as surfactants and other inert ingredients. A phonosphonate compound may be added, such as a phosphite. Potassium phosphite may be used. Urea phosphite is preferred. The composition is mixed in water with inert ingredients such as surfactants and other inert ingredients.
• The origin and nature of chemiluminescence in the dibenzoylperoxide-dimethylaniline reaction
  作者：Gábor Vasvári、Tibor Hofmann

  DOI：10.1002/bbpc.19981020219

  日期：1998.2

  AbstractIt has been established that the dibenzoylperoxide (POOP)+dimethylaniline (DMA) reaction is suitable to the slow production of free radicals at ambient temperature and in the absence of oxygen. The process is accompanied by a well measurable chemiluminescence (CL) without added sensitizer. The reaction carried out in acetonitrile is mainly ionic with the formation of radicals in between. We assume the existence of a 2:1 DMA/POOP complex as a possible source of radicals. The kinetics of CL is determined by the formation and decomposition rate of this complex. Calculated rate constant values: k(f) = 3 × 10−3 M−1 s−1 and k(d) = 1 × 10−3 s−1. Based on the spectrum of the CL light and taking into consideration the analytical results we assume that the energy of CL is delivered almost totally by the cage termination product (ΔH(r) =‐385 kJ/mol) formed in excited state and this energy is transferred to the triphenylmethane dye‐salt products (Malachite Green, Crystal Violet) which are the probable emitters of the CL light. Hydroperoxide is not formed in the reaction.