calcium ditrifluoromethanesulfonate

• ChemBase ID: 94338
• Molecular Formular: C2CaF6O6S2
• Molecular Mass: 338.2162192
• Monoisotopic Mass: 337.86664002
• SMILES: [Ca+2].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Ca+2]
• InChI: InChI=1S/2CHF3O3S.Ca/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2
• InChIKey: PUQLFUHLKNBKQQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium ditrifluoromethanesulfonate
• IUPAC Traditional name: calcium(2+) ditriflate; calcium ditriflate
• Synonyms: Calcium(II) triflate; Calcium(II) trifluoromethanesulphonate 98%; Calcium triflate; Calcium trifluoromethanesulfonate; 三氟甲烷磺酸钙; 三氟甲磺酸钙

Database IDs

• CAS Number: 55120-75-7
• EC Number: 232-188-7
• MDL Number: MFCD00143911
• PubChem SID: 24873852; 162080992
• PubChem CID: 2734307

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

• Apperance: Powder
• Melting Point: 350 °C(lit.); 350°C; dec.

Safety Information

• Storage Warning: Corrosive/Hygroscopic/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3260 8/PG 2

Product Information

• Purity: 99% min; 99.9%
• Linear Formula: (CF3SO3)2Ca

DETAILS

Sigma Aldrich - 515892

Packaging
10, 50 g in glass bottle