1-butylpyridin-1-ium bromide

• ChemBase ID: 157688
• Molecular Formular: C9H14BrN
• Molecular Mass: 216.11816
• Monoisotopic Mass: 215.03096145
• SMILES: CCCC[n+]1ccccc1.[Br-]
• Canonical SMILES: CCCC[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C9H14N.BrH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
• InChIKey: KVBQNFMTEUEOCD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpyridin-1-ium bromide
• IUPAC Traditional name: 1-butylpyridin-1-ium bromide
• Synonyms: 1-n-Butylpyridinium bromide; 1-Butylpyridinium bromide; 1-正丁基溴化吡啶; 1-丁基溴化吡啶

Database IDs

• CAS Number: 874-80-6
• MDL Number: MFCD00671496
• PubChem SID: 24845002; 162251825
• PubChem CID: 2734238

CALCULATED PROPERTIES

• Molar Refractivity: 43.9301 cm^3
• Polarizability: 16.997246 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.863896
• LogD (pH = 7.4): -1.863896
• Log P: -1.863896

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; 99%
• Impurities: ≤0.2% water
• Empirical Formula (Hill Notation): C9H14BrN