C6H4-1,3-[CH2SC6H4(CF3)-2]2 | 912134-25-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: C6H4-1,3-[CH2SC6H4(CF3)-2]2
• CAS: 912134-25-9
• 化学式: C₂₂H₁₆F₆S₂
• 分子量: 458.491
• InChiKey: KSNWDNBDGJHHKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.31
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  C6H4-1,3-[CH2SC6H4(CF3)-2]2 、 乙腈 、 sodium chloride 、 palladium dichloride 在 AgBF₄ 作用下， 以 乙腈 为溶剂， 以79%的产率得到[PdCl(κ3-C6H3-1,3-(CH2SC6H4(CF3)-2)2)]
  参考文献：
  名称：

  Palladium( II ) Compounds with Fluorinated Pincer‐Type (SCS) Ligands: X‐ray Structures of C ₆ H ₄ ‐1,3‐(CH ₂ SC ₆ H ₄ F‐4) ₂ and [PdCl(SCS–R _f )] [R _f = C ₆ H ₄ F‐2, C ₆ H ₄ F‐3, C ₆ H ₄ F‐4, C ₆ H ₄ (CF ₃ )‐2, and C ₆ H ₄ (CF ₃ )‐4]

  摘要：

  AbstractMetathesis reactions employing lead fluorothiolates and C6H4‐1,3‐(CH2Br)2 afford the corresponding pincer‐type dithioether ligands C6H4‐1,3‐(CH2SRf)2 [Rf = C6H4F‐2 (L1), C6H4F‐3 (L2), C6H4F‐4 (L3), C6H4CF3‐2 (L4), C6H4CF3‐3 (L5), and C6H4CF3‐4 (L6)]. A series of PdII pincer‐type complexes [PdCl(κ3‐Ln)], 1 to 6, were prepared and fully characterized. The X‐ray diffraction molecular structures of C6H4‐1,3‐[CH2S(C6H4F‐4)]2 (L3), [PdCl(SCS–C6H4F‐2)] (1), [PdCl(SCS–C6H4F‐3)] (2), [PdCl(SCS–C6H4F‐4)] (3), [PdCl{SCS–C6H4(CF3)‐2}] (4), and [PdCl{SCS–C6H4(CF3)‐4}] (6) are also reported. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejic.200500818
• 作为产物：
  描述：

  Pb(SC6H4-2-CF3)2 、 间二溴苄 以 乙腈 为溶剂， 反应 24.0h， 以80.4%的产率得到C6H4-1,3-[CH2SC6H4(CF3)-2]2
  参考文献：
  名称：

  Palladium( II ) Compounds with Fluorinated Pincer‐Type (SCS) Ligands: X‐ray Structures of C ₆ H ₄ ‐1,3‐(CH ₂ SC ₆ H ₄ F‐4) ₂ and [PdCl(SCS–R _f )] [R _f = C ₆ H ₄ F‐2, C ₆ H ₄ F‐3, C ₆ H ₄ F‐4, C ₆ H ₄ (CF ₃ )‐2, and C ₆ H ₄ (CF ₃ )‐4]

  摘要：

  AbstractMetathesis reactions employing lead fluorothiolates and C6H4‐1,3‐(CH2Br)2 afford the corresponding pincer‐type dithioether ligands C6H4‐1,3‐(CH2SRf)2 [Rf = C6H4F‐2 (L1), C6H4F‐3 (L2), C6H4F‐4 (L3), C6H4CF3‐2 (L4), C6H4CF3‐3 (L5), and C6H4CF3‐4 (L6)]. A series of PdII pincer‐type complexes [PdCl(κ3‐Ln)], 1 to 6, were prepared and fully characterized. The X‐ray diffraction molecular structures of C6H4‐1,3‐[CH2S(C6H4F‐4)]2 (L3), [PdCl(SCS–C6H4F‐2)] (1), [PdCl(SCS–C6H4F‐3)] (2), [PdCl(SCS–C6H4F‐4)] (3), [PdCl{SCS–C6H4(CF3)‐2}] (4), and [PdCl{SCS–C6H4(CF3)‐4}] (6) are also reported. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejic.200500818