4-(2-methyl-1H-imidazol-1-yl)benzaldehyde

• ChemBase ID: 17195
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(n2c(ncc2)C)ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C11H10N2O/c1-9-12-6-7-13(9)11-4-2-10(8-14)3-5-11/h2-8H,1H3
• InChIKey: DKYJGBSRSBDUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88427-96-7
• MDL Number: MFCD05864665
• PubChem SID: 160980502
• PubChem CID: 3159662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61979085
• LogD (pH = 7.4): 1.4377604
• Log P: 1.5719774
• Molar Refractivity: 65.0311 cm^3
• Polarizability: 21.07785 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%