<(3-bromophenyl)bis(4-tert-butylphenyl)methoxy>ethane | 128732-63-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: <(3-bromophenyl)bis(4-tert-butylphenyl)methoxy>ethane
• 英文别名: [(3-bromophenyl)bis(4-tert-butylphenyl)methoxy]ethane；1-[bis(4-tert-butylphenyl)-ethoxymethyl]-3-bromobenzene
• CAS: 128732-63-8
• 化学式: C₂₉H₃₅BrO
• 分子量: 479.5
• InChiKey: DYOGPZAAYOJPSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.37
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  <(3-bromophenyl)bis(4-tert-butylphenyl)methoxy>ethane 在 氘代甲醇-d 、 lithium 作用下， 生成 1,3-bis[bis(4-tert-butylphenyl)-deuteriomethyl]benzene
  参考文献：
  名称：

  Synthesis of 1,3-connected polyarylmethanes

  摘要：

  1,3-Connected polyarylmethanes were synthesized using repetitive additions of aryllithiums to carbonyl compounds. The polyarylmethanes with molecular mass up to 2900 amu were purified by chromatography and characterized using FABMS, NMR, and elemental analyses. FABMS and 2D COSY NMR were found particularly useful in characterization of large polyarylmethanes.

  DOI：

  10.1021/jo00007a054
• 作为产物：
  描述：

  1,3-二溴苯 、 二(4-叔丁基苯基)甲酮 、 氯甲酸乙酯 生成 <(3-bromophenyl)bis(4-tert-butylphenyl)methoxy>ethane
  参考文献：
  名称：

  A polyarylmethyl carbotetraanion

  摘要：

  DOI：

  10.1021/ja00171a044

文献信息

• Intramolecular Antiferromagnetic vs Ferromagnetic Spin Coupling through the Biphenyl Unit
  作者：Andrzej Rajca、Suchada Rajca

  DOI：10.1021/ja961045w

  日期：1996.1.1

  Two isomeric triarylmethyl-based diradicals, with 3,3'-and 3,4'-biphenyl as the spin coupling units, were prepared and studied in frozen solutions by ESR spectroscopy and SQUID magnetometry. The 3,3'-isomer was found to be the singlet ground state, with a singlet-triplet energy gap of -0.1 kcal/mol. The 3,4'-isomer was found to be the triplet ground state. This dependence of intramolecular spin coupling (antiferromagnetic vs ferromagnetic) on topology is in agreement with simple theoretical models. The singlet ground state for the 3,3'-isomer, which has two half-filled nonbonding orbitals, is in formal violation of Hund's rule, as applied to molecules.
• RAJCA, ANDRZEJ, J. AMER. CHEM. SOC., 112,(1990) N5, C. 5889-5890
  作者：RAJCA, ANDRZEJ

  DOI：——

  日期：——
• RAJCA, ANDRZEJ, J. ORG. CHEM., 56,(1991) N, C. 2557-2563
  作者：RAJCA, ANDRZEJ

  DOI：——

  日期：——