1-butyl-3-methylpyridin-1-ium trifluoroborane fluoride

• ChemBase ID: 296374
• Molecular Formular: C10H16BF4N
• Molecular Mass: 237.0453528
• Monoisotopic Mass: 237.1311928
• SMILES: B(F)(F)F.CCCC[n+]1cccc(c1)C.[F-]
• Canonical SMILES: FB(F)F.CCCC[n+]1cccc(c1)C.[F-]
• InChI: InChI=1S/C10H16N.BF3.FH/c1-3-4-7-11-8-5-6-10(2)9-11;2-1(3)4;/h5-6,8-9H,3-4,7H2,1-2H3;;1H/q+1;;/p-1
• InChIKey: NCHSLWWMQDLJHQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methylpyridin-1-ium trifluoroborane fluoride
• IUPAC Traditional name: 1-butyl-3-methylpyridin-1-ium boron trifluoride fluoride
• Synonyms: 1-n-Butyl-3-picolinium tetrafluoroborate; 3MBPBF4; 1-n-Butyl-3-methylpyridinium tetrafluoroborate; 1-正丁基-3-甲基吡啶四氟硼酸盐

Database IDs

• CAS Number: 597581-48-1
• MDL Number: MFCD08458499
• PubChem SID: 180681905
• PubChem CID: 73995091

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: 18.764648 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.204

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 99%