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

• ChemBase ID: 267137
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(c2c(C=O)cccc2)cncc1
• Canonical SMILES: O=Cc1ccccc1n1cncc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-3-1-2-4-10(9)12-6-5-11-8-12/h1-8H
• InChIKey: LTTDLYLKYXGCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05864671
• PubChem SID: 164323047
• PubChem CID: 10419625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29731816
• LogD (pH = 7.4): 0.8988761
• Log P: 0.9364
• Molar Refractivity: 60.5904 cm^3
• Polarizability: 19.316486 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%