1-butyl-2,3-dimethyl-1H-imidazol-3-ium pentafluoro-λ5-phosphane fluoride

• ChemBase ID: 296539
• Molecular Formular: C9H17F6N2P
• Molecular Mass: 298.2088602
• Monoisotopic Mass: 298.1033545
• SMILES: CCCCn1cc[n+](c1C)C.[F-].FP(F)(F)(F)F
• Canonical SMILES: FP(F)(F)(F)F.CCCCn1cc[n+](c1C)C.[F-]
• InChI: InChI=1S/C9H17N2.F5P.FH/c1-4-5-6-11-8-7-10(3)9(11)2;1-6(2,3,4)5;/h7-8H,4-6H2,1-3H3;;1H/q+1;;/p-1
• InChIKey: REQQQVOFOLZQBJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dimethyl-1H-imidazol-3-ium pentafluoro-λ^5-phosphane fluoride
• IUPAC Traditional name: 3-butyl-1,2-dimethylimidazol-1-ium phosphorus pentafluoride fluoride
• Synonyms: BDiMIMPF6; 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: 180682070
• PubChem CID: 73995103

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

• Melting Point: 48-50°C
• Density: 1.354
• Refractive Index: 1.423

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%