1,3,5-tris(1,1-dibromo-2,2-dimethylpropyl)benzene | 89117-52-2

• 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: 1,3,5-tris(1,1-dibromo-2,2-dimethylpropyl)benzene
• CAS: 89117-52-2
• 化学式: C₂₁H₃₀Br₆
• 分子量: 761.893
• InChiKey: HUUDUUMZRQZMAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.9
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1,3,5-tripivaloylbenzene 在 五溴化磷 作用下， 反应 120.0h， 以40%的产率得到1,3,5-tris(1,1-dibromo-2,2-dimethylpropyl)benzene
  参考文献：
  名称：

  Barriers to internal rotation in 1,3,5-trineopentylbenzenes: 10—13C and19F NMR band shape studies and force field calculations

  摘要：

  Abstract1,3,5‐Trineopentylbenzenes (TNB) with one or two benzylic substituents in each neopentyl group were synthesized. The substituents were F, Cl, Br, J, OCH3, OCOCH3, OSi(CH3)3 and CH3 and, in cases of disubstitution, F, Cl, Br, CH3 and Cl, CH3 and Br and SCH2CH2S. Barriers to internal Csp3Csp2 (aryl) and Csp3Csp3 rotation were estimated by 13C and 19F NMR band shape methods. Estimated barriers in the TNB series were found to be very close to those found for the corresponding mononeopentylbenzenes. For some of the compounds studied, molecular mechanics (MM) calculations were performed with the Allinger MMP1 program. Differences between calculated and experimental estimated barriers were found, and possible sources of these discrepancies in terms of parameters used in the MMP1 program are discussed.

  DOI：

  10.1002/omr.1270211004

文献信息

• Barriers to internal rotation in 1,3,5-trineopentylbenzenes: 10—13C and19F NMR band shape studies and force field calculations
  作者：Sven Andersson、Torbjörn Drakenberg

  DOI：10.1002/omr.1270211004

  日期：1983.10

  Abstract1,3,5‐Trineopentylbenzenes (TNB) with one or two benzylic substituents in each neopentyl group were synthesized. The substituents were F, Cl, Br, J, OCH3, OCOCH3, OSi(CH3)3 and CH3 and, in cases of disubstitution, F, Cl, Br, CH3 and Cl, CH3 and Br and SCH2CH2S. Barriers to internal Csp3Csp2 (aryl) and Csp3Csp3 rotation were estimated by 13C and 19F NMR band shape methods. Estimated barriers in the TNB series were found to be very close to those found for the corresponding mononeopentylbenzenes. For some of the compounds studied, molecular mechanics (MM) calculations were performed with the Allinger MMP1 program. Differences between calculated and experimental estimated barriers were found, and possible sources of these discrepancies in terms of parameters used in the MMP1 program are discussed.