| 157371-59-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 157371-59-0
• 化学式: C₅₇H₄₆CuF₆OP₃
• 分子量: 1017.45
• InChiKey: CUUQWWLPIPJVSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.29
• 重原子数：
  68.0
• 可旋转键数：
  14.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 phenol 作用下， 以 乙醚 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Mono- and dinuclear alkoxide copper complexes with PPh3 ligands

  摘要：

  Methylcopper complex, CuMe(PPh3)2(Et2O)0.5 (1), reacts with HOCH(CF3)2 to give Cu(OCH(CF3)2)(PPh3)3 (2a). Similar reactions of 1 with HOCHPh2 give Cu(OCHPh2XPPh3)3 (3a) or Cu(OCHPh2)(PPh3)2 (3b) depending on the reaction conditions. Reaction of 1 and phenol with addition of PPh3 gives Cu(OPhXPPh3)3 (4a). The H-1 NMR spectra and results of elemental analyses of 2a, 3a, 3b, and 4a agree well with the proposed formula. Complex 2a crystallizes in the orthorhombic space group Pn2(1) a, with a = 18.804(2) angstrom, b = 19.655(4) angstrom c = 13.175(3) angstrom, Z = 4, and V = 4869 angstrom3. The Cu center is in pseudotetrahedral coordination with the Cu-O distance of 2.087(6) angstrom. Phenoxide copper complex, Cu(OPh)(PPh3)2 (4b), which is prepared from the already reported reaction of 1 with phenol, crystallizes in the monoclinic space group P2, with a = 13.955(3) angstrom, b = 17.610(3) angstrom, c = 13.961(3) angstrom, beta = 90.06(2), Z = 2, and V = 3430 angstrom3. The molecule has a dinuclear structure in which two pseudotetrahedral Cu centers are bridged by two mu2-phenoxide ligands. Complex 3a reacts with HOCH(CF3)2 to give 2a, while reactions of the fluoro alcohol with 3b give 2a or Cu(OCH(CF3)2)(PPh3)2 (2b) depending on the conditions. Reaction of HOCHPh2 with 2a does not cause the alkoxide ligand exchange. Complex 2a reacts with phenol and with phenyl acetate to give 4b in high yields, while 4b does not undergo exchange of the phenoxide ligand by HOCH(CF3)2. Reaction of 3a with 1,4-diethynylbenzene gives a copper complex formulated as (Ph3P)Cu(C=CC6H4C=C)Cu(PPh3) (5). The PEt3 coordinated complex (Et3P)Cu(C=CC6H4C=C)Cu(PEt3) (6) is prepared by reaction of PEt3 with 5.

  DOI：

  10.1016/0022-328x(94)80138-x
• 作为产物：
  描述：

  (benzhydryloxy)tris(triphenyl-l5-phosphaneyl)copper 、 六氟异丙醇 以 乙醚 为溶剂， 以67%的产率得到
  参考文献：
  名称：

  Mono- and dinuclear alkoxide copper complexes with PPh3 ligands

  摘要：

  Methylcopper complex, CuMe(PPh3)2(Et2O)0.5 (1), reacts with HOCH(CF3)2 to give Cu(OCH(CF3)2)(PPh3)3 (2a). Similar reactions of 1 with HOCHPh2 give Cu(OCHPh2XPPh3)3 (3a) or Cu(OCHPh2)(PPh3)2 (3b) depending on the reaction conditions. Reaction of 1 and phenol with addition of PPh3 gives Cu(OPhXPPh3)3 (4a). The H-1 NMR spectra and results of elemental analyses of 2a, 3a, 3b, and 4a agree well with the proposed formula. Complex 2a crystallizes in the orthorhombic space group Pn2(1) a, with a = 18.804(2) angstrom, b = 19.655(4) angstrom c = 13.175(3) angstrom, Z = 4, and V = 4869 angstrom3. The Cu center is in pseudotetrahedral coordination with the Cu-O distance of 2.087(6) angstrom. Phenoxide copper complex, Cu(OPh)(PPh3)2 (4b), which is prepared from the already reported reaction of 1 with phenol, crystallizes in the monoclinic space group P2, with a = 13.955(3) angstrom, b = 17.610(3) angstrom, c = 13.961(3) angstrom, beta = 90.06(2), Z = 2, and V = 3430 angstrom3. The molecule has a dinuclear structure in which two pseudotetrahedral Cu centers are bridged by two mu2-phenoxide ligands. Complex 3a reacts with HOCH(CF3)2 to give 2a, while reactions of the fluoro alcohol with 3b give 2a or Cu(OCH(CF3)2)(PPh3)2 (2b) depending on the conditions. Reaction of HOCHPh2 with 2a does not cause the alkoxide ligand exchange. Complex 2a reacts with phenol and with phenyl acetate to give 4b in high yields, while 4b does not undergo exchange of the phenoxide ligand by HOCH(CF3)2. Reaction of 3a with 1,4-diethynylbenzene gives a copper complex formulated as (Ph3P)Cu(C=CC6H4C=C)Cu(PPh3) (5). The PEt3 coordinated complex (Et3P)Cu(C=CC6H4C=C)Cu(PEt3) (6) is prepared by reaction of PEt3 with 5.

  DOI：

  10.1016/0022-328x(94)80138-x

文献信息

• CSi bond cleavage of trihalomethyltrimethylsilane by alkoxo- and aryloxogold or -copper complexes
  作者：Yoko Usui、Junko Noma、Masafumi Hirano、Sanshiro Komiya

  DOI：10.1016/s0020-1693(00)00248-6

  日期：2000.11

  The C-Si bond cleavage of trihalomethyltrimethylsilane Me3SiCX3 (X= F, Cl) proceeds smoothly by alkoxo- and aryloxogold(I or III) or -copper(I) complexes Au(OR)L (OR = OCH(CF3)(2), OPh), L = PCy3, PPh3, PMe2Ph, PMe3), cis-AuMe2(OPh)L (L = PMePh2, PEt3, PMe2Ph, PMe3), Cu(OR)(PPh3)(3) (OR = OCH(CF3)(2), OPh) to give trihalomethylgold or -copper complexes Au(CX3)L, cis-AuMe2(CF3)L, or Cu(CF3)L-3 with liberation of the corresponding silyl ether Me3SiOR. (C) 2000 Elsevier Science B.V. All rights reserved.
• Osakada, Kohtaro; Takizawa, Tadashi; Yamamoto, Takakazu, Organometallics, 1995, vol. 14, # 7, p. 3531 - 3538
  作者：Osakada, Kohtaro、Takizawa, Tadashi、Yamamoto, Takakazu

  DOI：——

  日期：——