1-butyl-4-methylpyridin-1-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 152495
• Molecular Formular: C10H16F6NP
• Molecular Mass: 295.2049202
• Monoisotopic Mass: 295.09245547
• SMILES: CCCC[n+]1ccc(cc1)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCC[n+]1ccc(cc1)C
• InChI: InChI=1S/C10H16N.F6P/c1-3-4-7-11-8-5-10(2)6-9-11;1-7(2,3,4,5)6/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
• InChIKey: XBSZSSGZQFAUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methylpyridin-1-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1-butyl-4-methylpyridin-1-ium hexafluorophosphate
• Synonyms: 4MBPPF6; 1-Butyl-4-methylpyridinium hexafluorophosphate; 1-丁基-4-甲基吡啶六氟磷酸盐

Database IDs

• CAS Number: 401788-99-6
• MDL Number: MFCD03095438
• PubChem SID: 24889099; 162246640
• PubChem CID: 11254899

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3504746
• LogD (pH = 7.4): -1.3504746
• Log P: -1.3504746
• Molar Refractivity: 48.9713 cm^3
• Polarizability: 18.761469 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~45 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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): C10H16F6NP

DETAILS

Sigma Aldrich - 88458

Other Notes
Ionic liquid: reaction kinetics of redox reactions1
Packaging
5, 50 g in poly bottle