pentafluorosulfanyl bromide | 15607-89-3

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属卤化物
• 英文名称: pentafluorosulfanyl bromide
• 英文别名: pentafluorosulfur bromide；Bromo(Pentafluoro)-lambda6-Sulfane；bromo(pentafluoro)-λ6-sulfane
• CAS: 15607-89-3
• 化学式: BrF₅S
• 分子量: 206.962
• InChiKey: LHFAOGJOEFXRQH-UHFFFAOYSA-N

物化性质

• 熔点：
  -79°C
• 沸点：
  3.1°C
• 密度：
  2.098 g/cm3(Temp: 20.1 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  7
• 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：
  1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  pentafluorosulfanyl bromide 、 氙气 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Interpretations of XeI and XeBr bound–free emission spectra and reactive quenching of Xe(³P₂) atoms by bromine and iodine containing molecules

  摘要：

  The XeBr and XeI emissions spectra have been recorded in a flowing afterglow apparatus from the reaction of Xe(3P2) atoms with 16 bromine and iodine containing reagents. In all cases both the B and C states of XeI and XeBr are observed; the inital B/C ratio is ∼1.5. The ratio increase with pressure because of collisional transfer from C to B. Comparison of the total XeBr and XeI emission intensities with the XeC1 emission intensity from Xe(3P2)+C12 is used to obtain rate constants for XeBr and XeI formation. The branching fractions for XeI and XeBr formation are large, probably unity, for Br2, I2, IC1, and IBr and relatively small for the polyatomic molecules except for CF3I and possible CBr4. From the short wavelength limit of the B–X spectra, upper limits to D0(R–Br) and D0(R–I) are assigned. The theoretical potential curves calculated by Dunning and Hay for the A, B, C, and X states of XeI and XeBr were slightly adjusted so that good agreement was obtained between the simulated and experimental spectra from low vibrational levels of the B and C states. These adjusted potential curves were used to simulate the spectra from high levels of XeBr and XeI, and initial XeBr and XeI vibrational distributions were assigned from matching the low pressure spectra. A systematic decrease in <fV(XeX)≳ is observed in the C12, Br2, I2 series and interpreted as evidence for X(2P1/2) formation. The XeBr and XeI vibrational energy disposal is compared to that from reactions of metal atoms with halogen donors and with reactions of Xe(3P2) with chlorine and fluorine donors.

  DOI：

  10.1063/1.441661
• 作为产物：
  描述：

  N-bromo-1,1,1,1,1-pentafluoro-N-(trifluoromethyl)-l6-sulfanamine 在 CO 作用下， 以 neat (no solvent) 为溶剂， 生成 pentafluorosulfanyl bromide
  参考文献：
  名称：

  Thrasher, Joseph S.; Nielsen, Jon B.; Bott, Simon G., Inorganic Chemistry, 1988, vol. 27, # 3, p. 570 - 575

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-乙烯基-1-环己烯 在 potassium fluoride 、 pentafluorosulfanyl bromide 作用下， 以 正戊烷 为溶剂， 反应 1.5h， 生成 、
  参考文献：
  名称：

  Synthesis of pentafluorosulfuranyl substituted alkanes

  摘要：

  将SF5基团加到有机化合物，如烷基取代末端烯烃、内烯烃和环烯烃，通过与SF5Br反应在液相条件下进行，通常在自由基引发剂的存在下进行，最好使用三乙基硼。

  公开号：

  US06870068B1

文献信息

• Pentafluoronitrosulfane, SF₅NO₂
  作者：Norman Lu、Joseph S. Thrasher、Stefan von Ahsen、Helge Willner、Drahomir Hnyk、Heinz Oberhammer

  DOI：10.1021/ic0516212

  日期：2006.2.1

  The synthesis of pentafluoronitrosulfane, SF5NO2, is accomplished either by reacting N(SF5)3 with NO2 or by the photolysis of a SF5Br/NO2 mixture using diazo lamps. The product is purified by treatment with CsF and repeated trap-to-trap condensation. The solid compound melts at -78 degrees C, and the extrapolated boiling point is 9 degrees C. SF5NO2 is characterized by 19F, 15N NMR, IR, Raman, and

  通过使N（SF5）3与NO2反应或通过使用重氮灯对SF5Br / NO2混合物进行光解来完成五氟硝基硫烷SF5NO2的合成。该产物通过用CsF处理和重复的阱至阱冷凝来纯化。固体化合物在-78摄氏度下熔化，外推沸点为9摄氏度。SF5NO2的特征在于19F，15N NMR，IR，拉曼光谱和UV光谱以及质谱。SF5NO2的分子结构通过气体电子衍射确定。该分子具有C2v对称性，其中NO2基团错开赤道SF键和一个非常长的1.903（7）埃SN键。计算的键焓在很大程度上取决于计算方法：159（MP2 / 6-311G ++（3df））和87 kJ mol（-1）（B3LYP / 6-311 ++ G（3df））。
• Synthesis of pentafluorosulfanylnaphthalene
  申请人：AIR PRODUCTS AND CHEMICALS, INC.

  公开号：EP1772448A1

  公开（公告）日：2007-04-11

  This invention relates to2-pentafluorosulfanylnapthalene, substituted derivatives thereof and to a process for producing naphthalene carrying an SF5 group. A 3-step process is employed wherein 1,4-dihydronaphthalene is reacted with pentafluorosulfanyl halide. Next the resulting 3-halo-2-pentafluorosulfanylnaphthalene or derivative is converted to 2-pentafluorosulfanyl-1,4-dihydronaphthalene or derivative by treatment with a base and subsequently transformed into pentafluorosulfanylnaphthalene by removing hydrogen atoms.

  本发明涉及2-五氟硫基萘，其取代衍生物以及制备带有SF5基团的萘的方法。采用3步反应过程，其中1,4-二氢萘与五氟硫酰卤反应。接下来，通过用碱处理将所得的3-卤代-2-五氟硫基萘或其衍生物转化为2-五氟硫基-1,4-二氢萘或其衍生物，然后通过去除氢原子将其转化为五氟硫基萘。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.2, 6.2.1.6.5, page 172 - 209
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.3, 6.2.3.1, page 48 - 120
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.2, 6.2.1.6.10, page 251 - 267
  作者：

  DOI：——

  日期：——