3-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 265902
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1cn(cc1)CCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCn1cncc1
• InChI: InChI=1S/C12H12N2O2/c15-9-11-2-1-3-12(8-11)16-7-6-14-5-4-13-10-14/h1-5,8-10H,6-7H2
• InChIKey: BUWXMDPRTUPZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD11171294
• PubChem SID: 164321812
• PubChem CID: 6457215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90422195
• LogD (pH = 7.4): 1.368666
• Log P: 1.4350038
• Molar Refractivity: 61.0457 cm^3
• Polarizability: 22.91153 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.472

Product Information

• Purity: 95%