3-butyl-1,2-dimethyl-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide

• ChemBase ID: 93642
• Molecular Formular: C9H17F6N2P
• Molecular Mass: 298.2088602
• Monoisotopic Mass: 298.1033545
• SMILES: [n+]1(c(C)n(C)cc1)CCCC.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCC[n+]1ccn(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: 3-butyl-1,2-dimethyl-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide; 3-butyl-1,2-dimethyl-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1-butyl-2,3-dimethylimidazol-1-ium; hexafluoro-$l^{5}-phosphanuide; 1-butyl-2,3-dimethylimidazol-1-ium hexafluorophosphate
• Synonyms: 1,2-Dimethyl-3-butylimidazolium hexafluoro phosphate; 1-butyl-2,3-dimethylimidazolium hexafluorophosphate

Database IDs

• CAS Number: 227617-70-1
• MDL Number: MFCD04039211
• PubChem SID: 162080327
• 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: 18.207926 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C
• Density: 1.2416
• Refractive Index: 1.423

Safety Information

• Storage Warning: Irritant/Hygroscopic/Store under Argon

Product Information

• Purity: 98%