(propinyl)dichloroborane | 478015-54-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硼酸衍生物
• 英文名称: (propinyl)dichloroborane
• 英文别名: Propinyl-bor-dichlorid；Dichloro(prop-1-ynyl)borane；dichloro(prop-1-ynyl)borane
• CAS: 478015-54-2
• 化学式: C₃H₃BCl₂
• 分子量: 120.774
• InChiKey: IOSIENFDHYCGCE-UHFFFAOYSA-N

物化性质

• 沸点：
  104.4±23.0 °C(Predicted)
• 密度：
  1.138±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  (propinyl)dichloroborane 、 三氟化锑 生成 (propinyl)difluoroborane
  参考文献：
  名称：

  Infrared Spectrum of Propynyl Boron Difluoride

  摘要：

  Propynyl boron difluoride, CH 3C≡CBF2, has been synthesized for the first time and its infrared spectrum determined over the 4000–250-cm−1 region. All 20 fundamentals have been assigned based on band shape considerations, characteristic group frequencies, or isotopic splitting. The gas phase spectrum was compatible with a molecular model belonging to the G12 symmetry group for nonrigid structures. Resolved Q-branch structure was observed for the asymmetric methyl stretching fundamental ν8(e′) which resulted from the freely rotating methyl group. The Coriolis coupling coefficient for this mode was estimated to be ζ 8= +0.16.

  DOI：

  10.1063/1.1676845

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.9, 5.1.3, page 155 - 161
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.9, 4.2.5, page 131 - 132
  作者：

  DOI：——

  日期：——
• Reed, P. R., Dissertation Abstracts International, B: The Sciences and Engineering, Diss. Lehigh Univ. 1970 S. 1/112, 1971, vol. 31, p. 5912
  作者：Reed, P. R.

  DOI：——

  日期：——
• Infrared Spectrum of Propynyl Boron Difluoride
  作者：P. R. Reed、R. W. Lovejoy

  DOI：10.1063/1.1676845

  日期：1972.1

  Propynyl boron difluoride, CH 3C≡CBF2, has been synthesized for the first time and its infrared spectrum determined over the 4000–250-cm−1 region. All 20 fundamentals have been assigned based on band shape considerations, characteristic group frequencies, or isotopic splitting. The gas phase spectrum was compatible with a molecular model belonging to the G12 symmetry group for nonrigid structures. Resolved Q-branch structure was observed for the asymmetric methyl stretching fundamental ν8(e′) which resulted from the freely rotating methyl group. The Coriolis coupling coefficient for this mode was estimated to be ζ 8= +0.16.