2,5-dibromo-4-methyl-1H-imidazole

• ChemBase ID: 67988
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: c1(nc(c([nH]1)Br)C)Br
• Canonical SMILES: Brc1[nH]c(c(n1)C)Br
• InChI: InChI=1S/C4H4Br2N2/c1-2-3(5)8-4(6)7-2/h1H3,(H,7,8)
• InChIKey: RWHYUTSGEJYTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-4-methyl-1H-imidazole; 2,4-dibromo-5-methyl-1H-imidazole
• IUPAC Traditional name: 2,4-dibromo-5-methyl-3H-imidazole; 2,4-dibromo-5-methyl-1H-imidazole
• Synonyms: 2,5-Dibromo-4-methylimidazole; 2,5-Dibromo-4-methyl-1H-imidazole

Database IDs

• CAS Number: 219814-29-6
• MDL Number: MFCD02179519
• PubChem SID: 162033720
• PubChem CID: 617665

CALCULATED PROPERTIES

• Acid pKa: 10.397037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5144906
• LogD (pH = 7.4): 1.5188767
• Log P: 1.5193212
• Molar Refractivity: 38.6339 cm^3
• Polarizability: 15.191025 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%