4-bromo-1,2-dimethyl-1H-imidazole

• ChemBase ID: 75861
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1(c(nc(c1)Br)C)C
• Canonical SMILES: Brc1cn(c(n1)C)C
• InChI: InChI=1S/C5H7BrN2/c1-4-7-5(6)3-8(4)2/h3H,1-2H3
• InChIKey: FZRKTLGQQTWOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-dimethyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-1,2-dimethylimidazole
• Synonyms: 4-Bromo-1,2-dimethyl-1H-imidazole

Database IDs

• CAS Number: 850429-59-3
• MDL Number: MFCD06659901
• PubChem SID: 162040779
• PubChem CID: 7204875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9624193
• LogD (pH = 7.4): 1.1722769
• Log P: 1.1757913
• Molar Refractivity: 36.8152 cm^3
• Polarizability: 13.645239 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%