1-溴-2-氟乙炔 | 131509-12-1

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代乙炔及其衍生物
• 中文名称: 1-溴-2-氟乙炔
• 英文名称: bromofluoroacetylene
• 英文别名: bromofluoroethyne；1-Bromo-2-fluoroethyne
• CAS: 131509-12-1
• 化学式: C₂BrF
• 分子量: 122.924
• InChiKey: DYNZNQBLUJEXQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1,1-二溴二氟乙烯 生成 1-溴-2-氟乙炔
  参考文献：
  名称：

  RUNGE, ANDREAS;SANDER, WOLFRAM W., TETRAHEDRON LETT. , 31,(1990) N8, C. 5453-5456

  摘要：

  DOI：

文献信息

• Chlorofluoroacetylene and bromofluoroacetylene by gas phase dehalogenation of 1,1-difluoroethylenes
  作者：Andreas Runge、Wolfram W Sander

  DOI：10.1016/s0040-4039(00)97870-5

  日期：1990.1
• Ab initio and high resolution infrared study of FCCBr
  作者：J. Breidung、H. Bürger、D. McNaughton、M. Senzlober、W. Thiel

  DOI：10.1016/s1386-1425(98)00270-4

  日期：1999.3

  High-level ab initio calculations with large basis sets are reported for bromofluoroethyne, FCCBr. Based on CCSD(T) results, an empirically corrected theoretical equilibrium geometry is derived. Correlated harmonic (CCSD(T)) and anharmonic (MP2) force fields provide theoretical predictions for the fundamental vibrational wavenumbers and many other spectroscopic constants. The experimental section describes a new synthesis of FCCBr by pyrolysis of 2-bromo-1,3-difluoro-4,5,6-triazine, High resolution infrared spectra are recorded and analyzed in the region between 100 and 2500 cm(-1). All fundamental bands except was well as several combination, overtone, and hot bands are observed. The molecular parameters derived from these spectra are in excellent agreement with the ab initio results. (C) 1999 Elsevier Science B.V. All rights reserved.