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

• ChemBase ID: 43241
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1c([nH]cc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• InChIKey: LFKJFIOTRHYONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazole-4-carbaldehyde; 2-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-phenyl-1H-imidazole-4-carbaldehyde; 2-phenyl-3H-imidazole-4-carbaldehyde
• Synonyms: 4-Formyl-2-phenyl-1H-imidazole; (4-Formyl-1H-imidazol-2-yl)benzene; 2-Phenyl-1H-imidazole-4-carboxaldehyde; 2-Phenyl-1H-imidazole-4-carbaldehyde; 2-PHENYL-1H-IMIDAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 68282-47-3
• MDL Number: MFCD00173729
• PubChem SID: 162048004
• PubChem CID: 3539090

CALCULATED PROPERTIES

• Acid pKa: 9.198374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4473168
• LogD (pH = 7.4): 1.5051507
• Log P: 1.5120496
• Molar Refractivity: 60.5759 cm^3
• Polarizability: 19.31351 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 168 - 170 °C; 168-170°C
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%