cyclo-1,2,4-trioxa-3,5-diborane | 23525-94-2

• 英文名称: cyclo-1,2,4-trioxa-3,5-diborane
• CAS: 23525-94-2
• 化学式: B₂H₂O₃
• 分子量: 73.6202
• InChiKey: OQPNKZNBACOEHU-QDNHWIQGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  5.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  27.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  diborane-d6 、 cyclo-1,2,4-trioxa-3,5-diborane 生成 cyclo-1,2,4-trioxa-3,5-diborane 、 cyclo-1.2.4-trioxa-3.5-diborane
  参考文献：
  名称：

  Identification of an Intermediate Compound in the Partial Oxidation of Pentaborane-9¹

  摘要：

  DOI：

  10.1021/ja01514a003

文献信息

• Microwave Spectrum, Molecular Structure, and Dipole Moment of Cyclic H₂B₂O₃
  作者：W. V. F. Brooks、C. C. Costain、R. F. Porter

  DOI：10.1063/1.1701597

  日期：1967.11.15

  The molecular structure of H2B2O3(g) has been determined from its microwave spectrum. Six isotopic species, the normal H211B2O3, H211B10BO3, HD11B2O3, D211B2O3, and the two monosubstituted 18O species were studied. The molecule has C2v symmetry, with the boron and oxygen atoms forming a five-membered ring[Complex chemical formula]. The inertial defect lies in the range Δ = 0.0746±0.0025 u·Å2 for all isotopic species, and is consistent with a strictly planar structure. The rs bond lengths determined are: rs(B–H) = 1.182±0.003 Å, rs(BOapex) = 1.380±0.003 Å, rs(BObase) = 1.365±0.004 Å and rs(OO) = 1.470±0.002 Å. The angles are ≰BOB = 104°0′, ≰OBO = 113°3′, ≰BOO = 104°57′, and ≰HBOapex = 126°16′, with uncertainties of ±15′. The dipole moment was determined to be μ = 0.95±0.01 D.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.13, 3, page 115 - 118
  作者：

  DOI：——

  日期：——