4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzaldehyde

• ChemBase ID: 31378
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(n(ccn1)C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1nccn1C
• InChI: InChI=1S/C12H12N2O2/c1-14-7-6-13-12(14)9-16-11-4-2-10(8-15)3-5-11/h2-8H,9H2,1H3
• InChIKey: DMUKYFSMBNHCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methoxy]benzaldehyde
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]benzaldehyde; 4-(1-Methyl-1H-imidazol-2-ylmethoxy)-benzaldehyde

Database IDs

• CAS Number: 118001-71-1
• MDL Number: MFCD05863357
• PubChem SID: 160994685
• PubChem CID: 820979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0356281
• LogD (pH = 7.4): 1.4216377
• Log P: 1.4309225
• Molar Refractivity: 60.8963 cm^3
• Polarizability: 22.907486 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%