1-butyl-4-methylpyridin-1-ium chloride

• ChemBase ID: 152387
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: CCCC[n+]1ccc(cc1)C.[Cl-]
• Canonical SMILES: CCCC[n+]1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C10H16N.ClH/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: YTSDTJNDMGOTFN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methylpyridin-1-ium chloride
• IUPAC Traditional name: 1-butyl-4-methylpyridin-1-ium chloride
• Synonyms: 1-Butyl-4-picolinium chloride; 4MBPCl; 1-Butyl-4-methylpyridinium chloride; 1-丁基-4-甲基氯化吡啶

Database IDs

• CAS Number: 112400-86-9
• MDL Number: MFCD03095439
• Beilstein Number: 3734338
• PubChem SID: 162246532; 24889104
• PubChem CID: 11074101

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: 158-160 °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: ≥97.0%
• Empirical Formula (Hill Notation): C10H16ClN

DETAILS

Sigma Aldrich - 88482

Other Notes
Linear dimerization of 1-alkenes in a 4-MBP Cl- - AlCl3system1