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

• ChemBase ID: 55348
• Molecular Formular: C6H10Br2N2
• Molecular Mass: 269.965
• Monoisotopic Mass: 267.92107233
• SMILES: c1n(c(nc1)C)CCBr.Br
• Canonical SMILES: Cc1nccn1CCBr.Br
• InChI: InChI=1S/C6H9BrN2.BrH/c1-6-8-3-5-9(6)4-2-7;/h3,5H,2,4H2,1H3;1H
• InChIKey: IFEOSQZAGJFBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82566-60-7
• MDL Number: MFCD12197373
• PubChem SID: 162060111
• PubChem CID: 45791655

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

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.988

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%