1-butyl-4-methylpyridin-1-ium bromide

• ChemBase ID: 134626
• Molecular Formular: C10H16BrN
• Molecular Mass: 230.14474
• Monoisotopic Mass: 229.04661152
• SMILES: CCCC[n+]1ccc(cc1)C.[Br-]
• Canonical SMILES: CCCC[n+]1ccc(cc1)C.[Br-]
• InChI: InChI=1S/C10H16N.BrH/c1-3-4-7-11-8-5-10(2)6-9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: UWVZAZVPOZTKNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methylpyridin-1-ium bromide
• IUPAC Traditional name: 1-butyl-4-methylpyridin-1-ium bromide
• Synonyms: 4MBPBr; 1-Butyl-4-methylpyridinium bromide; 1-丁基-4-甲基溴化吡啶

Database IDs

• CAS Number: 65350-59-6
• MDL Number: MFCD06798209
• PubChem SID: 162228902; 24889989
• PubChem CID: 13487610

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: 18.761469 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C

Safety Information

• 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: ≥98.0%
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C10H16BrN

DETAILS

Sigma Aldrich - 94349

Features and Benefits
particularly suitable for the use in strongly basic conditions
General description
ionic liquid