4'-bromo-[1,1'-biphenyl]-2,2',3',5',6,6'-d6-4-ol | 126840-32-2

• 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'-bromo-[1,1'-biphenyl]-2,2',3',5',6,6'-d6-4-ol
• CAS: 126840-32-2
• 化学式: C₁₂H₉BrO
• 分子量: 255.059
• InChiKey: ARUBXNBYMCVENE-MZWXYZOWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.82
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  4'-bromo-[1,1'-biphenyl]-2,2',3',5',6,6'-d6-4-ol 在 potassium carbonate 作用下， 生成 4'-(ethoxy-2,2,2-d3)-[1,1'-biphenyl]-4-carbonitrile-2,2',3,5,6,6'-d6
  参考文献：
  名称：

  Conformation of the ethoxy group in 4-ethoxy-4'-cyanobiphenyl

  摘要：

  The deuterium and proton NMR spectra of samples of 4-ethoxy-4'-cyanobiphenyl dissolved in the nematic liquid crystal 4-hexyloxy-4'-cyanobiphenyl have been analyzed to yield quadrupolar splittings and dipolar couplings. The data are compared with values calculated for three models for the conformations adopted by the ethoxy group relative to the attached phenyl ring. These models are (a) a set of four, symmetry-related structures, (b) discrete, minimum-energy structures generated by jumps about the C4-O, O-C-7, and C-7-C-8 bonds, and (c) the same as (b) except that a continuous potential is adopted for the motion about the O-C-7 bond.

  DOI：

  10.1021/j100199a021
• 作为产物：
  描述：

  在 盐酸 作用下， 以 水 为溶剂， 生成 4'-bromo-[1,1'-biphenyl]-2,2',3',5',6,6'-d6-4-ol
  参考文献：
  名称：

  Conformation of the ethoxy group in 4-ethoxy-4'-cyanobiphenyl

  摘要：

  The deuterium and proton NMR spectra of samples of 4-ethoxy-4'-cyanobiphenyl dissolved in the nematic liquid crystal 4-hexyloxy-4'-cyanobiphenyl have been analyzed to yield quadrupolar splittings and dipolar couplings. The data are compared with values calculated for three models for the conformations adopted by the ethoxy group relative to the attached phenyl ring. These models are (a) a set of four, symmetry-related structures, (b) discrete, minimum-energy structures generated by jumps about the C4-O, O-C-7, and C-7-C-8 bonds, and (c) the same as (b) except that a continuous potential is adopted for the motion about the O-C-7 bond.

  DOI：

  10.1021/j100199a021