cerium(3+) ion hydrate tritrifluoromethanesulfonate

• ChemBase ID: 151370
• Molecular Formular: C3H2CeF9O10S3
• Molecular Mass: 605.3386088
• Monoisotopic Mass: 604.77207624
• 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-].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.O.[Ce+3]
• InChI: InChI=1S/3CHF3O3S.Ce.H2O/c3*2-1(3,4)8(5,6)7;;/h3*(H,5,6,7);;1H2/q;;;+3;/p-3
• InChIKey: WETFAJNJKMKTDE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 698999-65-4
• MDL Number: MFCD00191901
• PubChem SID: 162245524
• PubChem CID: 71311513

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 19-23% Ce basis
• Linear Formula: Cen(CF3SO3) x H2O

DETAILS

Sigma Aldrich - 422312

Application
Efficient catalyst for the ring opening of epoxides, providing high regio- and stereoselectivity.1
Packaging
1, 10 g in glass bottle