2,5-dibromo-1H-imidazole

• ChemBase ID: 75929
• Molecular Formular: C3H2Br2N2
• Molecular Mass: 225.86938
• Monoisotopic Mass: 223.85847207
• SMILES: n1c([nH]cc1Br)Br
• Canonical SMILES: Brc1[nH]cc(n1)Br
• InChI: InChI=1S/C3H2Br2N2/c4-2-1-6-3(5)7-2/h1H,(H,6,7)
• InChIKey: KJBTZMYWBSAZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64591-03-3
• MDL Number: MFCD08741407; MFCD02179517
• PubChem SID: 162040847
• PubChem CID: 7204871

CALCULATED PROPERTIES

• Acid pKa: 9.614286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8924768
• LogD (pH = 7.4): 1.890565
• Log P: 1.8931175
• Molar Refractivity: 35.1026 cm^3
• Polarizability: 13.521103 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%