tetrakis(pyridine) (trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate

• ChemBase ID: 143556
• Molecular Formular: C22H20CuF6N4O6S2
• Molecular Mass: 678.0838192
• Monoisotopic Mass: 677.0024432
• SMILES: c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.C(F)(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F
• Canonical SMILES: c1cccnc1.c1cccnc1.c1cccnc1.c1cccnc1.FC(S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/4C5H5N.2CHF3O3S.Cu/c4*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h4*1-5H;2*(H,5,6,7);/q;;;;;;+2/p-2
• InChIKey: DOUMBTAZXRQKGF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(pyridine) (trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate
• IUPAC Traditional name: tetrakis(pyridine) (trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate
• Synonyms: Cu(pyridine)4(OTf)2; Tetrakis(pyridine)copper(II) bis(trifluoromethanesulfonate); Tetrakis(pyridine)copper(II) triflate

Database IDs

• CAS Number: 113110-58-0
• PubChem SID: 162237774
• PubChem CID: 71310981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6888
• LogD (pH = 7.4): 2.6888
• Log P: 2.6888
• Molar Refractivity: 31.535 cm^3
• Polarizability: 18.41333 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-194 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C22H20CuF6N4O6S2

DETAILS

Sigma Aldrich - 734527

Packaging
1 g in glass bottle
250 mg in glass bottle