methyl(oxo)borane | 79723-21-0

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: methyl(oxo)borane
• 英文别名: methylboroxide；Methyloxoborane
• CAS: 79723-21-0
• 化学式: CH₃BO
• 分子量: 41.8452
• InChiKey: UYVGUZKUXWFNRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2-methyl-1,3,2-dioxaborolan-4,5-dione 生成 methyl(oxo)borane
  参考文献：
  名称：

  Bock, Hans; Cederbaum, Lorenz S.; Niessen, W. von, Angewandte Chemie, 1989, vol. 101, p. 77 - 78

  摘要：

  DOI：

文献信息

• Reversible Formation of Organyl(oxo)boranes (RBO) (R = C₆H₅ or CH₃) from Boroxins ((RBO)₃):  A Matrix Isolation Study
  作者：Holger F. Bettinger

  DOI：10.1021/om061057i

  日期：2007.12.1

  Flash vacuum pyrolysis of triphenyl- and trimethylboroxin and subsequent trapping of the gas phase products in a large excess of argon at T < 20 K allows matrix isolation and characterization by IR spectroscopy of phenyl(oxo)borane and methyl(oxo)borane. The nature of the matrix isolated species, monomeric CH3BO, 1: 1 dimer complex of CH3BO, (CH3BO)(2), and (CH3BO)(3), depends strongly on the trapping temperature and matrix host gas (Ar vs Xe) with the boroxin dominating at 30 K (Ar) or 55 K (Xe). An ab initio investigation (second-order Moller-Plesset perturbation theory) of the potential energy surface for trimerization of CH3BO is in agreement with the experimental observations.