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

• ChemBase ID: 142277
• Molecular Formular: C11H13F6N2P
• Molecular Mass: 318.1985002
• Monoisotopic Mass: 318.07205438
• SMILES: C[n+]1ccn(c1)Cc1ccccc1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.C[n+]1ccn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H13N2.F6P/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-7(2,3,4,5)6/h2-8,10H,9H2,1H3;/q+1;-1
• InChIKey: VVCQOUQQPZPIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 3-benzyl-1-methylimidazol-1-ium hexafluorophosphate
• Synonyms: 1-Methyl-3-benzylimidazolium hexafluorophosphate; 1-Benzyl-3-methylimidazolium hexafluorophosphate; 1-甲基-3-苄基咪唑六氟磷酸盐; 1-苄基-3-甲基咪唑六氟磷酸盐

Database IDs

• CAS Number: 433337-11-2
• MDL Number: MFCD07784448
• PubChem SID: 24864598; 162236507
• PubChem CID: 11461285

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7454033
• LogD (pH = 7.4): -1.7454033
• Log P: -1.7454033
• Molar Refractivity: 53.4653 cm^3
• Polarizability: 20.52997 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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: ≥97.0%
• Impurities: ≤0.1% water
• Empirical Formula (Hill Notation): C11H13F6N2P

DETAILS

Sigma Aldrich - 39447

Packaging
5, 50 g in poly bottle