octanoyl chloride-2,2-d2 | 213688-50-7

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: octanoyl chloride-2,2-d2
• CAS: 213688-50-7
• 化学式: C₈H₁₅ClO
• 分子量: 164.644
• InChiKey: REEZZSHJLXOIHL-RJSZUWSASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  10.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  octanoyl chloride-2,2-d2 在 吡啶 、 双氧水 作用下， 以 乙醚 为溶剂， 以0.46 g的产率得到dioctanoyl peroxide-2,2-2',2'-d4
  参考文献：
  名称：

  Dynamic properties of dioctanoyl peroxide guest molecules constrained within the urea tunnel structure: A combined incoherent quasielastic neutron scattering and solid state 2H nuclear magnetic resonance investigation

  摘要：

  The dynamic properties of dioctanoyl peroxide guest molecules within the urea host tunnel structure in the dioctanoyl peroxide/urea inclusion compound have been investigated by incoherent quasielastic neutron scattering (IQNS) and solid state 2H nuclear magnetic resonance (NMR) techniques. The IQNS investigations were carried out on samples of urea inclusion compounds containing perdeuterated urea to ensure that the incoherent scattering is dominated by the dioctanoyl peroxide guest molecules. Using semioriented polycrystalline samples, translational motions of the guest molecules along the tunnel were investigated separately from reorientational motions of the guest molecules about the tunnel axis. The 2H NMR experiments used dioctanoyl peroxide deuterated selectively in both the α CD2 groups and urea with natural isotopic abundance. The dynamic models that have been found to describe the translational and reorientational motions of the guest molecules from the IQNS and 2H NMR data are discussed in detail. The reorientational dynamics of the guest molecules about the tunnel axis can be described by a model of uniaxial rotational diffusion in a twofold potential, and the translations of the guest molecules along the tunnels can be interpreted by a model of translational jumps between sites with unequal probabilities of occupation. These models differ markedly from those found previously to describe the dynamic properties of alkane guest molecules within the urea tunnel structure.

  DOI：

  10.1063/1.477008
• 作为产物：
  描述：

  辛酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 氯化亚砜 、 重水 、 氘代硫酸 作用下， 反应 12.0h， 生成 octanoyl chloride-2,2-d2
  参考文献：
  名称：

  Dynamic properties of dioctanoyl peroxide guest molecules constrained within the urea tunnel structure: A combined incoherent quasielastic neutron scattering and solid state 2H nuclear magnetic resonance investigation

  摘要：

  The dynamic properties of dioctanoyl peroxide guest molecules within the urea host tunnel structure in the dioctanoyl peroxide/urea inclusion compound have been investigated by incoherent quasielastic neutron scattering (IQNS) and solid state 2H nuclear magnetic resonance (NMR) techniques. The IQNS investigations were carried out on samples of urea inclusion compounds containing perdeuterated urea to ensure that the incoherent scattering is dominated by the dioctanoyl peroxide guest molecules. Using semioriented polycrystalline samples, translational motions of the guest molecules along the tunnel were investigated separately from reorientational motions of the guest molecules about the tunnel axis. The 2H NMR experiments used dioctanoyl peroxide deuterated selectively in both the α CD2 groups and urea with natural isotopic abundance. The dynamic models that have been found to describe the translational and reorientational motions of the guest molecules from the IQNS and 2H NMR data are discussed in detail. The reorientational dynamics of the guest molecules about the tunnel axis can be described by a model of uniaxial rotational diffusion in a twofold potential, and the translations of the guest molecules along the tunnels can be interpreted by a model of translational jumps between sites with unequal probabilities of occupation. These models differ markedly from those found previously to describe the dynamic properties of alkane guest molecules within the urea tunnel structure.

  DOI：

  10.1063/1.477008