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

• ChemBase ID: 307053
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1cn(cc1)CCBr
• Canonical SMILES: BrCCn1cncc1
• InChI: InChI=1S/C5H7BrN2/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3H2
• InChIKey: LKUVBYVPXLUHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94614-83-2
• MDL Number: MFCD03727258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.39630032
• LogD (pH = 7.4): 0.8605801
• Log P: 0.928437
• Molar Refractivity: 36.2363 cm^3
• Polarizability: 13.570582 Å^3
• Polar Surface Area: 17.82 Å^2