1-butyl-1-methylpyrrolidin-1-ium; tetrafluoroboranuide

• ChemBase ID: 94528
• Molecular Formular: C9H20BF4N
• Molecular Mass: 229.0664128
• Monoisotopic Mass: 229.16249293
• SMILES: [N+]1(CCCC1)(C)CCCC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCCC[N+]1(C)CCCC1
• InChI: InChI=1S/C9H20N.BF4/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)5/h3-9H2,1-2H3;/q+1;-1
• InChIKey: PGCVCJOPLBWQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium tetrafluoroborate
• Synonyms: 1-Butyl-1-methylpyrrolidinium tetrafluoroborate; N-Butyl-1-methylpyrrolidinium tetrafluoroborate; 1-丁基-1-甲基吡咯烷四氟硼酸盐

Database IDs

• CAS Number: 345984-11-4
• MDL Number: MFCD07784459
• PubChem SID: 24889658; 162081182
• PubChem CID: 44717198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 18.064388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T)
• Impurities: ≤0.2% halogens (as chloride); ≤0.5% water
• Empirical Formula (Hill Notation): C9H20BF4N

DETAILS

Sigma Aldrich - 92409

Packaging
5, 50 g in glass bottle