nickel(2+) ion ditrifluoromethanesulfonate

• ChemBase ID: 96820
• Molecular Formular: C2F6NiO6S2
• Molecular Mass: 356.8316192
• Monoisotopic Mass: 355.83939194
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].[Ni+2]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Ni+2]
• InChI: InChI=1S/2CHF3O3S.Ni/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
• InChIKey: KVRSDIJOUNNFMZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion ditrifluoromethanesulfonate
• IUPAC Traditional name: nickel(2+) ditriflate; nickel(2+) ion ditriflate
• Synonyms: Nickel(II) triflate; Nickel(II) trifluoromethanesulphonate; Nickel triflate; Nickel(II) trifluoromethanesulfonate

Database IDs

• CAS Number: 60871-84-3
• MDL Number: MFCD00673740
• PubChem SID: 162083466
• PubChem CID: 9820095

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-106 °C; 100-106°C

Safety Information

• Storage Warning: Harmful/Irritant/Carcinogenic/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 45-36/37/38-43
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C2F6NiO6S2

DETAILS

Sigma Aldrich - 731331

Packaging
1 g in glass bottle