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

• ChemBase ID: 75852
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1c(n(cc1C)C)Br
• Canonical SMILES: Cc1cn(c(n1)Br)C
• InChI: InChI=1S/C5H7BrN2/c1-4-3-8(2)5(6)7-4/h3H,1-2H3
• InChIKey: JKVMBWITGAWCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 235426-30-9
• MDL Number: MFCD06659903
• PubChem SID: 162040770
• PubChem CID: 7204877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2369477
• LogD (pH = 7.4): 1.2734027
• Log P: 1.2738892
• Molar Refractivity: 36.1258 cm^3
• Polarizability: 13.685566 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%