cerium(3+) ion tritrifluoromethanesulfonate

• ChemBase ID: 302684
• Molecular Formular: C3CeF9O9S3
• Molecular Mass: 587.3233288
• Monoisotopic Mass: 586.76151156
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ce+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Ce+3]
• InChI: InChI=1S/3CHF3O3S.Ce/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
• InChIKey: PHSMPGGNMIPKTH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: cerium(3+) ion tritrifluoromethanesulfonate
• IUPAC Traditional name: cerium(3+) ion tritriflate
• Synonyms: Cerium(III) triflate; Cerous triflate; Cerium(III) trifluoromethanesulfonate; 三氟甲烷磺酸铈(III)

Database IDs

• CAS Number: 76089-77-5
• MDL Number: MFCD02093899

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: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C
• Density: 1.7

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338-P337+P313

Product Information

• Purity: 98%

REFERENCES

• Efficient catalyst for acetylation of alcohols with Ac₂O: Tetrahedon Lett., 44, 5621 (2003). The uses of rare-earth metal triflates in organic synthesis have been reviewed by S. Kobayashi: Synlett, 689 (1994); Chem. Rev., 102, 2227 (2002).