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

• ChemBase ID: 101536
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(c(ncc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1nccn1c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-8-10-11-6-7-12(10)9-4-2-1-3-5-9/h1-8H
• InChIKey: VJDRBJPZIHUDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6002-15-9
• MDL Number: MFCD03196488
• PubChem SID: 162086799
• PubChem CID: 6424701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7962037
• LogD (pH = 7.4): 1.80627
• Log P: 1.8064
• Molar Refractivity: 60.0544 cm^3
• Polarizability: 19.321636 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%