1,3-dimethoxy-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 143247
• Molecular Formular: C5H9F6N2O2P
• Molecular Mass: 274.1013402
• Monoisotopic Mass: 274.03058349
• SMILES: COn1cc[n+](c1)OC.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.COn1cc[n+](c1)OC
• InChI: InChI=1S/C5H9N2O2.F6P/c1-8-6-3-4-7(5-6)9-2;1-7(2,3,4,5)6/h3-5H,1-2H3;/q+1;-1
• InChIKey: KBRFXVGODOTNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1,3-dimethoxyimidazol-1-ium hexafluorophosphate
• Synonyms: (OMe)2Im-PF6; 1,3-Dimethoxyimidazolium hexafluorophosphate; 1,3-二甲氧基咪唑鎓六氟磷酸盐

Database IDs

• CAS Number: 951020-81-8
• MDL Number: MFCD11656050
• PubChem SID: 162237468
• PubChem CID: 71310907

CALCULATED PROPERTIES

• Acid pKa: 13.286642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4550538
• LogD (pH = 7.4): -2.455054
• Log P: -2.4550538
• Molar Refractivity: 34.3745 cm^3
• Polarizability: 12.485148 Å^3
• Polar Surface Area: 27.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 °C

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: ≥98% (13C-NMR); ≥98% (31P-NMR); 98%
• Suitability: complies for IR spectroscopy
• Empirical Formula (Hill Notation): C5H9F6N2O2P

DETAILS

Sigma Aldrich - 690821

Application
Ionic liquid and NHC precatalyst1
Packaging
5, 50 g in glass bottle