1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 139128
• Molecular Formular: C15H16F19N2P
• Molecular Mass: 616.2443618
• Monoisotopic Mass: 616.07477133
• SMILES: CCCCn1cc[n+](c1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](c1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15H16F13N2.F6P/c1-2-3-5-29-7-8-30(9-29)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28;1-7(2,3,4,5)6/h7-9H,2-6H2,1H3;/q+1;-1
• InChIKey: XPWVKMRONQMDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 3-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium hexafluorophosphate
• Synonyms: 1-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazolium hexafluorophosphate; 1-Butyl-3-(1H,1H,2H,2H-perfluorooctyl)imidazolium hexafluorophosphate; 1-丁基-3-(1H,1H,2H,2H-全氟辛基)咪唑六氟磷酸盐; 1-丁基-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)咪唑六氟磷酸盐

Database IDs

• CAS Number: 313475-52-4
• MDL Number: MFCD05664715
• Beilstein Number: 8750210
• PubChem SID: 162233378; 24889759
• PubChem CID: 16218768

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5826354
• LogD (pH = 7.4): 2.5826354
• Log P: 2.5826354
• Molar Refractivity: 75.9682 cm^3
• Polarizability: 28.104969 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120-122 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0%
• Empirical Formula (Hill Notation): C15H16F19N2P

DETAILS

Sigma Aldrich - 94049

Other Notes
Fluoroalkyl imidazolium ionic liquid and surfactant allowing the use of perfluorinated compounds in ionic liquids1
Physical form
ionic liquid