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

• ChemBase ID: 140433
• Molecular Formular: C7H13F6N2O2P
• Molecular Mass: 302.1545002
• Monoisotopic Mass: 302.06188362
• SMILES: CCOn1cc[n+](c1)OCC.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCOn1cc[n+](c1)OCC
• InChI: InChI=1S/C7H13N2O2.F6P/c1-3-10-8-5-6-9(7-8)11-4-2;1-7(2,3,4,5)6/h5-7H,3-4H2,1-2H3;/q+1;-1
• InChIKey: OCMLXXOSZWGVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethoxy-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1,3-diethoxyimidazol-1-ium hexafluorophosphate
• Synonyms: (OEt)2Im-PF6; 1,3-Diethoxyimidazolium hexafluorophosphate; 1,3-二乙氧基咪唑鎓六氟磷酸盐

Database IDs

• CAS Number: 951020-87-4
• MDL Number: MFCD11656041
• PubChem SID: 162234677
• PubChem CID: 71310417

CALCULATED PROPERTIES

• Acid pKa: 13.267878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7414379
• LogD (pH = 7.4): -1.741438
• Log P: -1.7414379
• Molar Refractivity: 43.8717 cm^3
• Polarizability: 16.139643 Å^3
• Polar Surface Area: 27.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder

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: ≥97% (H-NMR)
• Suitability: corresponds for IR spectroscopy
• Empirical Formula (Hill Notation): C7H13F6N2O2P

DETAILS

Sigma Aldrich - 688649

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