4,5-dibromo-1H-imidazole

• ChemBase ID: 74753
• Molecular Formular: C3H2Br2N2
• Molecular Mass: 225.86938
• Monoisotopic Mass: 223.85847207
• SMILES: [nH]1c(c(nc1)Br)Br
• Canonical SMILES: Brc1[nH]cnc1Br
• InChI: InChI=1S/C3H2Br2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)
• InChIKey: MYYYOBVDIRECDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1H-imidazole
• IUPAC Traditional name: 4,5-dibromo-1H-imidazole
• Synonyms: 4,5-Dibromo-1H-imidazole 98%; 4,5-dibromo-1h-imidazole

Database IDs

• CAS Number: 2302-30-9
• MDL Number: MFCD00091826
• PubChem SID: 162039671
• PubChem CID: 200605

CALCULATED PROPERTIES

• Acid pKa: 9.646485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2897049
• LogD (pH = 7.4): 1.2958468
• Log P: 1.2981585
• Molar Refractivity: 34.8826 cm^3
• Polarizability: 13.481795 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%