2-(4-bromophenyl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803440
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: [nH]1c(ncc1C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cnc([nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-6H,(H,12,13)
• InChIKey: JYIBTXLJBXDBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.19187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.216892
• LogD (pH = 7.4): 2.273826
• Log P: 2.2808022
• Molar Refractivity: 68.1987 cm^3
• Polarizability: 22.083931 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%