1-butyl-1-methylpyrrolidin-1-ium bromide

• ChemBase ID: 157686
• Molecular Formular: C9H20BrN
• Molecular Mass: 222.1658
• Monoisotopic Mass: 221.07791165
• SMILES: CCCC[N+]1(CCCC1)C.[Br-]
• Canonical SMILES: CCCC[N+]1(C)CCCC1.[Br-]
• InChI: InChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: LCZRPQGSMFXSTC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium bromide
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium bromide
• Synonyms: 1-Butyl-1-methylpyrrolidinium bromide; 1-丁基-1-甲基吡咯烷溴化物

Database IDs

• CAS Number: 93457-69-3
• MDL Number: MFCD07784439
• PubChem SID: 162251823; 24845715
• PubChem CID: 11009532

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C9H20BrN