3-(1H-imidazol-1-yl)benzaldehyde

• ChemBase ID: 80177
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(c2cccc(c2)C=O)cncc1
• Canonical SMILES: O=Cc1cccc(c1)n1cncc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H
• InChIKey: CGTQCZGDVDTRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(imidazol-1-yl)benzaldehyde
• Synonyms: 3-(1H-Imidazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 127404-22-2
• MDL Number: MFCD09836178
• PubChem SID: 162067297
• PubChem CID: 15650408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9736084
• LogD (pH = 7.4): 1.4163752
• Log P: 1.4489126
• Molar Refractivity: 60.5904 cm^3
• Polarizability: 19.311914 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%