1-butyl-3-methylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 152972
• Molecular Formular: C12H16F6N2O4S2
• Molecular Mass: 430.3868592
• Monoisotopic Mass: 430.04556832
• SMILES: CCCC[n+]1cccc(c1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCCC[n+]1cccc(c1)C
• InChI: InChI=1S/C10H16N.C2F6NO4S2/c1-3-4-7-11-8-5-6-10(2)9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
• InChIKey: NOFBAVDIGCEKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-butyl-3-methylpyridin-1-ium; bistriflylimide anion
• Synonyms: BMPIm; 1-Butyl-3-methylpyridinium bis(trifluormethylsulfonyl)imide; 1-丁基-3-甲基吡啶双(三氟甲磺酰)亚胺

Database IDs

• CAS Number: 344790-86-9
• MDL Number: MFCD03788916
• PubChem SID: 162247113; 24848785
• PubChem CID: 16211286

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• 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: 26-36
• 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% (H-NMR)
• Impurities: <0.5% water
• Empirical Formula (Hill Notation): C12H16F6N2O4S2

DETAILS

Sigma Aldrich - 14654

Packaging
1 g in poly tube
Legal Information
Product protected by U.S. Patent 5,827,602 assigned to Covalent Associates, Inc. Woburn, MA, USA
Physical form
fluorated, hydrophobic ionic liquid