benzene dicuprio trifluoromethanesulfonate

• ChemBase编号: 303049
• 分子式: C8H6Cu2F6O6S2
• 平均质量: 503.3420592
• 单一同位素质量: 501.81019423
• SMILES: c1ccccc1.C(F)(F)(F)S(=O)(=O)O[Cu].C(F)(F)(F)S(=O)(=O)O[Cu]
• Canonical SMILES: c1ccccc1.[Cu]OS(=O)(=O)C(F)(F)F.[Cu]OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C6H6.2CHF3O3S.2Cu/c1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;/h1-6H;2*(H,5,6,7);;/q;;;2*+1/p-2
• InChIKey: GNXZWVVAAMVOJY-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: benzene dicuprio trifluoromethanesulfonate
• IUPAC传统名: benzene dicuprio trifluoromethanesulfonate
• 别名: 三氟甲烷磺酸亚铜(I)复合物 (2:1); Copper(I) triflate; Bis[copper(I) trifluoromethanesulfonate]; Copper(I) trifluoromethanesulfonate benzene complex (2:1)

登记号

• CAS号: 37234-97-2
• MDL号: MFCD00043300

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9694
• LogD (pH = 7.4): 0.9694
• Log P: 0.9694
• 摩尔折射率: 15.7675 cm^3
• 极化性: 10.953567 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Soluble in hot benzene
• 外观: Powder

安全信息

• 保存注意事项: Air & Moisture Sensitive
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: UN3181
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 45-11-48/23/24/25
• 安全公开号: 20-28-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS08
• GHS危险声明: H372-H228
• GHS警示性声明: P210-P241-P260-P280-P314-P501A

参考文献

• The benzene complex has been utilized in combination with tri-n-butylphosphine in a catalyst system for the borylation of ɑ? -enones with Bis(pinacolato)diboron, L16088: Tetrahedron Lett., 41, 6821 (2000).