1-(2-bromoethyl)-2-methyl-1H-imidazole

• ChemBase ID: 263761
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1(c(ncc1)C)CCBr
• Canonical SMILES: Cc1nccn1CCBr
• InChI: InChI=1S/C6H9BrN2/c1-6-8-3-5-9(6)4-2-7/h3,5H,2,4H2,1H3
• InChIKey: IFTYLSWVLWWBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-(2-bromoethyl)-2-methylimidazole
• Synonyms: 1-(2-bromoethyl)-2-methyl-1H-imidazole

Database IDs

• CAS Number: 82566-60-7
• MDL Number: MFCD09803804
• PubChem SID: 164319671
• PubChem CID: 11332939

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.039364718
• LogD (pH = 7.4): 0.8088028
• Log P: 1.0515018
• Molar Refractivity: 40.677 cm^3
• Polarizability: 15.297956 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%