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

• ChemBase ID: 273587
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: [nH]1c(cnc1C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ncc([nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-7(2-4-8)9-5-12-10(6-14)13-9/h1-6H,(H,12,13)
• InChIKey: WKRUWMMSSWZVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696711
• PubChem SID: 164329497
• PubChem CID: 52908330

CALCULATED PROPERTIES

• Acid pKa: 10.594428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0320108
• LogD (pH = 7.4): 3.035035
• Log P: 3.0353441
• Molar Refractivity: 57.4478 cm^3
• Polarizability: 22.725979 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%; 98%