[Ba(η(1)-trifluoroacetate)2(N-methyldiethanolamine)2] | 815620-48-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [Ba(η(1)-trifluoroacetate)2(N-methyldiethanolamine)2]
• 英文别名: Barium(2+);2-[2-hydroxyethyl(methyl)amino]ethanol;2,2,2-trifluoroacetate
• CAS: 815620-48-5
• 化学式: C₁₄H₂₆BaF₆N₂O₈
• 分子量: 601.689
• InChiKey: AINIOTLWKUHKNA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.98
• 重原子数：
  31
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  168
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  甲醇 、 N-甲基二乙醇胺 、 barium trifluoroacetate 、 铜 以 甲醇 为溶剂， 以90%的产率得到[Ba(trifluoroacetate)2(N-methyldiethanolamine)2] and [Cu(N-methyldiethanolamine-1H)2]
  参考文献：
  名称：

  Interplay between aminoalcohols and trifluoroacetate ligands: Ba–Cu heterometallics or cocrystallization of homometallics?

  摘要：

  The reaction between copper powder and Ba(TFA)(2) (TFA = CF3CO2) in methanol under air and in the presence of an amino-alcohol, afforded Cu(II) alkoxides and subsequent formation of heterometallic species or cocrystallization depending on the functional alcohol, dimethylaminoethanol (dmeaH) or N-dimethylaminoethanol (mdeaH(2)), respectively. A 1D-coordination polymer [Ba3Cu2(mu,eta(2)-TFA)(6)(mu, eta(2), OC2H4NMe2)(4)(MeOH)(2),2MeOH]infinity based on zig-zag chains was obtained with dmeaH, whereas mdeaH(2) lead to [Ba(eta(1)-TFA)(2){MeN(C2H4OH)(2)}(2)] 2a and [Cu{MeN(C2H4O)(C2H4OH)}(2)] (2b) which cocrystallize as two independent molecules in the asymmetric unit cell. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2004.06.012