2,4-dichloro-1-phenyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 260308
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: n1c(n(c(c1Cl)C=O)c1ccccc1)Cl
• Canonical SMILES: O=Cc1c(Cl)nc(n1c1ccccc1)Cl
• InChI: InChI=1S/C10H6Cl2N2O/c11-9-8(6-15)14(10(12)13-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: PQDZCIGLVYKTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2,5-dichloro-3-phenylimidazole-4-carbaldehyde
• Synonyms: 2,4-dichloro-1-phenyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD12197167
• PubChem SID: 164316218
• PubChem CID: 45791544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6888988
• LogD (pH = 7.4): 2.6889
• Log P: 2.6889
• Molar Refractivity: 71.3599 cm^3
• Polarizability: 23.267008 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%