1-butyl-2,3-dimethyl-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 139466
• Molecular Formular: C9H17BF4N2
• Molecular Mass: 240.0492928
• Monoisotopic Mass: 240.14209183
• SMILES: [B-](F)(F)(F)F.CCCCn1cc[n+](c1C)C
• Canonical SMILES: F[B-](F)(F)F.CCCCn1cc[n+](c1C)C
• InChI: InChI=1S/C9H17N2.BF4/c1-4-5-6-11-8-7-10(3)9(11)2;2-1(3,4)5/h7-8H,4-6H2,1-3H3;/q+1;-1
• InChIKey: VCAIYEJBOWHUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dimethyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 3-butyl-1,2-dimethylimidazol-1-ium tetrafluoroborate
• Synonyms: 1-Butyl-2,3-dimethylimidazolium tetrafluoroborate; 1-丁基-2,3-二甲基咪唑四氟硼酸盐

Database IDs

• CAS Number: 402846-78-0
• MDL Number: MFCD03427618
• PubChem SID: 24886132; 162233714; 24845731
• PubChem CID: 2734244

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5068161
• LogD (pH = 7.4): -2.5068161
• Log P: -2.5068161
• Molar Refractivity: 57.9327 cm^3
• Polarizability: 18.20823 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.198 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥99.0% (HPLC/T)
• Grade: for electrochemistry
• Impurities: ≤0.3% water; ≤1% water; ≤50 mg/kg halogens (as chloride)
• Empirical Formula (Hill Notation): C9H17BF4N2

DETAILS

Sigma Aldrich - 70863

Other Notes
Ionic liquid, suitable for use in strongly basic conditions, for aldol condensations1
Packaging
5, 50 g in poly bottle