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

• ChemBase ID: 64113
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1c(c[nH]c1C)Br
• Canonical SMILES: Brc1c[nH]c(n1)C
• InChI: InChI=1S/C4H5BrN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: APLZLUYWLINBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-methyl-1H-imidazole
• Synonyms: 4-Bromo-2-methyl-1H-imidazole 98%; 4-Bromo-2-methyl-1H-imidazole; 4-bromo-2-methylimidazole

Database IDs

• CAS Number: 16265-11-5
• MDL Number: MFCD03411959
• PubChem SID: 162029852
• PubChem CID: 2773267

CALCULATED PROPERTIES

• Acid pKa: 12.479659
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68034554
• LogD (pH = 7.4): 0.9472707
• Log P: 0.9521152
• Molar Refractivity: 31.9185 cm^3
• Polarizability: 11.927381 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%