1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl)methanesulfinimidoyl chloride | 69306-96-3

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl)methanesulfinimidoyl chloride
• 英文别名: N-pentafluoroethyl-trifluormethanesulfimidoyl chloride；(Z)-chloro-(1,1,2,2,2-pentafluoroethylimino)-(trifluoromethyl)-λ4-sulfane
• CAS: 69306-96-3
• 化学式: C₃ClF₈NS
• 分子量: 269.546
• InChiKey: IYXDVEJMIJGKGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  31.6
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl)methanesulfinimidoyl chloride 、 silver cyanate 生成 N-pentafluoroethyl-trifluoromethanesulfimidoyl isocyanate
  参考文献：
  名称：

  Stahl,I. et al., Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1978, vol. 33, p. 1417 - 1421

  摘要：

  DOI：
• 作为产物：
  描述：

  1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl)methanesulfinimidoyl fluoride 在 五氯化磷 作用下， 生成 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl)methanesulfinimidoyl chloride
  参考文献：
  名称：

  Stahl,I. et al., Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1978, vol. 33, p. 1417 - 1421

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.2, page 1 - 48
  作者：

  DOI：——

  日期：——
• Stahl, I.; Mews, R.; Glemser, O., Zeitschrift fur Naturforschung. Teil B: Chemie, Biochemie, Biophysik, Biologie, 1978, vol. 33, p. 1417 - 1421
  作者：Stahl, I.、Mews, R.、Glemser, O.

  DOI：——

  日期：——
• Structural, conformational and vibrational properties of 1,1,1-Trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl chloride, CF 3 CF 2 N S(Cl)CF 3
  作者：Norma L. Robles、Doly M. Chemes、Heinz Oberhammer、Edgardo H. Cutin

  DOI：10.1016/j.saa.2015.02.092

  日期：2015.6

  The structural, conformational, and configurational properties of 1,1,1-Trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl chloride, CF3CF2-N=S(Cl)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory using the 6-311+G(d), 6-311+G(df) and 6-311+G(2d1) basis sets]. According to these theoretical approximations, CF3CF2-N=S(Cl)CF3 exists in the gas phase as a mixture of a favored anticlinal form (C-N bond anticlinal with respect to the C-S-Cl bisector) with C-1 symmetry and a less abundant syn conformer showing C-1 symmetry as well (Delta G degrees approximate to 1.20 kcal mol(-1)). Due to the small contribution only a few corresponding vibrational modes of the syn conformer could be assigned confidently in the experimental spectra. Compared to CF3CF2-N=S(F)CF3, the replacement of F by Cl produces a clear change in N=S bond length and the corresponding stretching frequency, without affecting the conformational properties. (C) 2015 Elsevier B.V. All rights reserved.
• Stahl,I. et al., Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1978, vol. 33, p. 1417 - 1421
  作者：Stahl,I. et al.

  DOI：——

  日期：——