3-benzyl-1-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 301132
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: [Cl-].C(c1ccccc1)[n+]1cn(cc1)C
• Canonical SMILES: Cn1cc[n+](c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
• InChIKey: FCRZSGZCOGHOGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-benzyl-3-methylimidazol-1-ium chloride
• Synonyms: 1-Methyl-3-benzylimidazolium chloride; 1-Benzyl-3-methylimidazolium chloride

Database IDs

• CAS Number: 36443-80-8
• MDL Number: MFCD07784451

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7454033
• LogD (pH = 7.4): -1.7454033
• Log P: -1.7454033
• Molar Refractivity: 53.4653 cm^3
• Polarizability: 20.515415 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%