2-bromo-4-methyl-1H-imidazole

• ChemBase ID: 75844
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1c([nH]cc1C)Br
• Canonical SMILES: Cc1c[nH]c(n1)Br
• InChI: InChI=1S/C4H5BrN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: AYQISCMXBQVMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1H-imidazole
• IUPAC Traditional name: 2-bromo-4-methyl-1H-imidazole
• Synonyms: 2-Bromo-4-methyl-1H-imidazole

Database IDs

• CAS Number: 23328-88-3
• MDL Number: MFCD06659904
• PubChem SID: 162040762
• PubChem CID: 7204878

CALCULATED PROPERTIES

• Acid pKa: 12.4990835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99901855
• LogD (pH = 7.4): 1.0495237
• Log P: 1.0502131
• Molar Refractivity: 31.2291 cm^3
• Polarizability: 11.966557 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%