(1-Brom-2,2,2-trifluor-1-methylethyl)schwefelpentafluorid | 94411-66-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: (1-Brom-2,2,2-trifluor-1-methylethyl)schwefelpentafluorid
• 英文别名: (2-bromo-1,1,1-trifluoropropan-2-yl)-pentafluoro-λ6-sulfane
• CAS: 94411-66-2
• 化学式: C₃H₃BrF₈S
• 分子量: 303.014
• InChiKey: SFXICGZMZFVMBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  13
• 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：
  1
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (1-Brom-2,2,2-trifluor-1-methylethyl)schwefelpentafluorid 在 正丁基锂 作用下， 以 正己烷 、 甲基环己烷 为溶剂， 以27%的产率得到(2,2,2-trifluoro-1-methylethylidene)sulfur tetrafluoride
  参考文献：
  名称：

  Structure and electron density of (2,2,2-trifluoro-1-methylethylidene)sulfur tetrafluoride, F4S:C(CH3)CF3

  摘要：

  High-resolution X-ray data were collected at low temperature (-151 (1)-degrees-C) to determine the crystal and molecular structure and the electron deformation density (EDD) of F4S = C(CH3)(CF3. Crystal data is as follows: a = 1709.0 (7), b = 647.8 (6), c = 1698.0 (7) pm, Beta = 136.96 (6)-degrees, P2(1)/n, Z = 8. The sulfur, the two axial fluorine, and the carbon atoms exhibit a planar arrangement. The equatorial S-F bond distances are significantly shorter than the axial ones. Atomic valence deformations were analyzed in terms of static (SDD) and dynamic deformation densities (DDD) calculated from the fitted multipole populations and X-X Fourier synthesis. The EDD along the S-C bond does not show cylindrical symmetry, i.e., the contours of constant electron density perpendicular to the bond reach out twice as far in the equatorial than in the axial direction. This feature can clearly be attributed to a double bond character. The axial S-F bond appears to be more polarized than the equatorial one. The charge loss at the sulfur atom is shared by the alkylidene and fluorine ligands in a ratio of about 1:2, leading to a polarized S-C bond. In the interpretation of the EDD along the bonds to the F atoms, the proper orientation of the reference density is shown to be useful. To emphasize these bond peaks, the electron density of the promolecule generated with the oriented atom model (OAM) proved itself to be superior to that of the promolecule calculated from spherical atoms.

  DOI：

  10.1021/ja00001a033
• 作为产物：
  描述：

  2-Brom-2-(pentafluorthio)propionsaeure 在 sulfur tetrafluoride 、 氢氟酸 作用下， 反应 48.0h， 以80%的产率得到(1-Brom-2,2,2-trifluor-1-methylethyl)schwefelpentafluorid
  参考文献：
  名称：

  Poetter, Brigitte; Kleemann, Gert; Seppelt, Konrad, Chemische Berichte, 1984, vol. 117, # 11, p. 3255 - 3264

  摘要：

  DOI：

文献信息

• SEPPELT, KONRAD, PURE AND APPL. CHEM., 59,(1987) N, C. 1057-1062
  作者：SEPPELT, KONRAD

  DOI：——

  日期：——
• POETTER, B.;KLEEMANN, G.;SEPPELT, K., CHEM. BER., 1984, 117, N 11, 3255-3264
  作者：POETTER, B.、KLEEMANN, G.、SEPPELT, K.

  DOI：——

  日期：——