1-methyl-2-phenyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 51845
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(n(c(cn1)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1cnc(n1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-13-10(8-14)7-12-11(13)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: MTBHIZCUPAVJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-methyl-2-phenylimidazole-4-carbaldehyde
• Synonyms: 1-Methyl-2-phenyl-1H-imidazole-5-carbaldehyde

Database IDs

• CAS Number: 94938-03-1
• MDL Number: MFCD08703273
• PubChem SID: 162056608
• PubChem CID: 10535544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6862935
• LogD (pH = 7.4): 1.7350596
• Log P: 1.7357255
• Molar Refractivity: 65.4726 cm^3
• Polarizability: 21.075905 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%