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

• ChemBase ID: 66275
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)c1c(cccc1)n1c(ncc1)C
• Canonical SMILES: O=Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C11H10N2O/c1-9-12-6-7-13(9)11-5-3-2-4-10(11)8-14/h2-8H,1H3
• InChIKey: BNOJZJUNSOKVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914348-86-0
• MDL Number: MFCD05864668
• PubChem SID: 162032014
• PubChem CID: 40428515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6210604
• LogD (pH = 7.4): 1.4391221
• Log P: 1.5719774
• Molar Refractivity: 65.0311 cm^3
• Polarizability: 21.08227 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%