4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 273278
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: c1([nH]c(nc1)C=O)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1ncc([nH]1)c1cccc(c1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-2-7(4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: JHPHHVPDVQOPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde; 5-(3-bromophenyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-(3-bromophenyl)-1H-imidazole-2-carbaldehyde; 4-(3-bromophenyl)-3H-imidazole-2-carbaldehyde
• Synonyms: 4-(3-BROMOPHENYL)-1H-IMIDAZOLE-2-CARBALDEHYDE; 5-(3-bromophenyl)-1H-imidazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD10696712
• PubChem SID: 164329188
• PubChem CID: 52908285

CALCULATED PROPERTIES

• Acid pKa: 10.554786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0320354
• LogD (pH = 7.4): 3.0350096
• Log P: 3.0353441
• Molar Refractivity: 57.4478 cm^3
• Polarizability: 22.726767 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%; 98%