2-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 312458
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1cn(cc1)CCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C12H12N2O2/c15-9-11-3-1-2-4-12(11)16-8-7-14-6-5-13-10-14/h1-6,9-10H,7-8H2
• InChIKey: HDOBVIZMPKDVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-(imidazol-1-yl)ethoxy]benzaldehyde
• Synonyms: 2-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD08691935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90422195
• LogD (pH = 7.4): 1.3686662
• Log P: 1.4350038
• Molar Refractivity: 61.0457 cm^3
• Polarizability: 22.913425 Å^3
• Polar Surface Area: 44.12 Å^2