1-butyl-2,3-dimethyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 139467
• Molecular Formular: C9H17F6N2P
• Molecular Mass: 298.2088602
• Monoisotopic Mass: 298.1033545
• SMILES: CCCCn1cc[n+](c1C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](c1C)C
• InChI: InChI=1S/C9H17N2.F6P/c1-4-5-6-11-8-7-10(3)9(11)2;1-7(2,3,4,5)6/h7-8H,4-6H2,1-3H3;/q+1;-1
• InChIKey: JWFPQAXAGSAKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dimethyl-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 3-butyl-1,2-dimethylimidazol-1-ium hexafluorophosphate
• Synonyms: 1-Butyl-2,3-dimethyl-1H-imidazol-3-ium hexafluorophosphate(V); 1-Butyl-2,3-dimethylimidazolium hexafluorophosphate; 1-丁基-2,3-二甲基咪唑六氟磷酸盐

Database IDs

• CAS Number: 227617-70-1
• MDL Number: MFCD03790877
• PubChem SID: 162233715; 24886133
• PubChem CID: 11243457

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5068161
• LogD (pH = 7.4): -2.5068161
• Log P: -2.5068161
• Molar Refractivity: 57.9327 cm^3
• Polarizability: 18.20823 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.345 g/mL at 20 °C(lit.)

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C9H17F6N2P

DETAILS

Sigma Aldrich - 70869

Other Notes
Ionic liquid suitable for use in strongly basic conditions, e.g. aldol condensation and metathesis reactions1,2
Packaging
5 g in poly bottle
Physical form
ionic liquid