benzene dicuprio trifluoromethanesulfonate

• ChemBase ID: 303049
• Molecular Formular: C8H6Cu2F6O6S2
• Molecular Mass: 503.3420592
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene dicuprio trifluoromethanesulfonate
• IUPAC Traditional name: benzene dicuprio trifluoromethanesulfonate
• Synonyms: Copper(I) triflate; Bis[copper(I) trifluoromethanesulfonate]; Copper(I) trifluoromethanesulfonate benzene complex (2:1); 三氟甲烷磺酸亚铜(I)复合物 (2:1)

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9694
• LogD (pH = 7.4): 0.9694
• Log P: 0.9694
• Molar Refractivity: 15.7675 cm^3
• Polarizability: 10.953567 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in hot benzene
• Apperance: Powder

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: UN3181
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 45-11-48/23/24/25
• Safety Statements: 20-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H372-H228
• GHS Precautionary statements: P210-P241-P260-P280-P314-P501A

REFERENCES

• 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).