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

• ChemBase ID: 142276
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: C[n+]1ccn(c1)Cc1ccccc1.[Cl-]
• Canonical SMILES: C[n+]1ccn(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: 1-benzyl-3-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-benzyl-1-methylimidazol-1-ium chloride
• Synonyms: 1-Methyl-3-benzylimidazolium chloride; 1-Benzyl-3-methylimidazolium chloride; 氯化 1-甲基-3-苄基咪唑鎓; 氯化 1-苄基-3-甲基咪唑鎓

Database IDs

• CAS Number: 36443-80-8
• MDL Number: MFCD07784451
• PubChem SID: 162236506; 24873256
• PubChem CID: 10560335

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: 20.52997 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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): C11H13ClN2

DETAILS

Sigma Aldrich - 49914

Packaging
5, 50 g in poly bottle