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

• ChemBase ID: 271658
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(cnc(c1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ncn(c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-6-12(8-11-9)10-4-2-1-3-5-10/h1-8H
• InChIKey: RLNYMPCRDXBYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933017
• PubChem SID: 164327568
• PubChem CID: 13399966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.655979
• LogD (pH = 7.4): 1.6936958
• Log P: 1.6942
• Molar Refractivity: 60.2052 cm^3
• Polarizability: 19.320105 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%