1-methyl-3-octyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 141878
• Molecular Formular: C12H23F6N2P
• Molecular Mass: 340.2886002
• Monoisotopic Mass: 340.1503047
• SMILES: CCCCCCCC[n+]1ccn(c1)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCCCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1
• InChIKey: GRCIJNHHTXBJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-octyl-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1-octyl-3-methylimidazolium hexafluorophosphate
• Synonyms: 1-Methyl-3-octylimidazolium hexafluorophosphate; 1-辛基-3-甲基咪唑六氟磷酸盐

Database IDs

• CAS Number: 304680-36-2
• MDL Number: MFCD06798203
• PubChem SID: 24885898; 162236111
• PubChem CID: 2734243

CALCULATED PROPERTIES

• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278

PROPERTIES

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: ≥95.0%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C12H23F6N2P

DETAILS

Sigma Aldrich - 69230

Packaging
5, 25 g in glass bottle