4-phenyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 272786
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1c(c[nH]c1C=O)c1ccccc1
• Canonical SMILES: O=Cc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-10-11-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• InChIKey: OIZJTDJQBZIIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-phenyl-1H-imidazole-2-carbaldehyde
• Synonyms: 4-phenyl-1H-imidazole-2-carbaldehyde

Database IDs

• CAS Number: 56248-10-3
• MDL Number: MFCD10696709
• PubChem SID: 164328696
• PubChem CID: 568384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.263255
• LogD (pH = 7.4): 2.2662885
• Log P: 2.2665915
• Molar Refractivity: 49.825 cm^3
• Polarizability: 20.019585 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.6046715

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%; 98%