C6H4-1,3-(CH2SC6H4F-2)2 | 912133-94-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: C6H4-1,3-(CH2SC6H4F-2)2
• 英文别名: 1,3-Bis[(2-fluorophenyl)sulfanylmethyl]benzene；1,3-bis[(2-fluorophenyl)sulfanylmethyl]benzene
• CAS: 912133-94-9
• 化学式: C₂₀H₁₆F₂S₂
• 分子量: 358.476
• InChiKey: JOBYGAZUULMJMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  50.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  C6H4-1,3-(CH2SC6H4F-2)2 、 乙腈 、 sodium chloride 、 palladium dichloride 在 AgBF₄ 作用下， 以 乙腈 为溶剂， 以96%的产率得到[PdCl(κ3-C6H3-1,3-(CH2SC6H4F-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：

  lead 2-fluorobenzenethiolate 、 间二溴苄 以 乙腈 为溶剂， 反应 24.0h， 以92%的产率得到C6H4-1,3-(CH2SC6H4F-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