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

• ChemBase ID: 75918
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: n1c(n(cc1Br)C)Br
• Canonical SMILES: Brc1nc(n(c1)C)Br
• InChI: InChI=1S/C4H4Br2N2/c1-8-2-3(5)7-4(8)6/h2H,1H3
• InChIKey: LDZBHYJUCHWPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53857-60-6
• MDL Number: MFCD06659906
• PubChem SID: 162040836
• PubChem CID: 7204880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1163638
• LogD (pH = 7.4): 2.1167881
• Log P: 2.1167936
• Molar Refractivity: 39.9993 cm^3
• Polarizability: 15.19596 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%