neodymium(3+) ion tritrifluoromethanesulfonate

• ChemBase ID: 99306
• Molecular Formular: C3F9NdO9S3
• Molecular Mass: 591.4473288
• Monoisotopic Mass: 588.76379656
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].[Nd+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Nd+3]
• InChI: InChI=1S/3CHF3O3S.Nd/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
• InChIKey: WYRSPTDNOIZOGA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: neodymium(3+) ion tritrifluoromethanesulfonate
• IUPAC Traditional name: neodymium(3+) ion tritriflate
• Synonyms: Neodymium(III) triflate; Neodymium(III) trifluoromethanesulphonate 98+%; Neodymium perfluoromethanesulfonate; Neodymium(III) trifluoromethanesulfonate; 三氟甲基磺酸钕(III); 三氟甲磺酸钕(III); 三氟甲烷磺酸钕(III)

Database IDs

• CAS Number: 34622-08-7
• MDL Number: MFCD00192343
• PubChem SID: 162085585; 24866618
• PubChem CID: 2733937

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

• Apperance: Powder
• Density: 1.7

Safety Information

• Storage Warning: Harmful/Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Nd(CF3SO3)3

DETAILS

Sigma Aldrich - 425184

Application
A water-tolerant Lewis acid used in the Aldol reaction of silyl enol ethers with aldehydes.9
Catalyst for:
• Catalytic dehydration of fructose1
• Diels-Alder reactions of cyclopentadiene and alkyl acrylates2
• α-amination reactions of pyrazolones3
• Polymerization reactions of cyclosiloxanes4
• Direct polycondensation of dicarboxylic acids and diols5
• Regioselective reductive ring opening of benzylidene acetals6
• Paal-Knorr cyclocondensation7
• Nitration of benzene8
Packaging
5 g in glass bottle

REFERENCES

• Used as a water tolerant Lewis Acid.Journal of Organic Chemistry,59, 3590-3596 (1994).