4-(1,2,4-oxadiazol-3-ylmethoxy)benzaldehyde

• ChemBase ID: 264058
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(noc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1nocn1
• InChI: InChI=1S/C10H8N2O3/c13-5-8-1-3-9(4-2-8)14-6-10-11-7-15-12-10/h1-5,7H,6H2
• InChIKey: PPMZOIYDTOEXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-3-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-3-ylmethoxy)benzaldehyde
• Synonyms: 4-(1,2,4-oxadiazol-3-ylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD11171284
• PubChem SID: 164319968
• PubChem CID: 28782500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.471678
• LogD (pH = 7.4): 1.471678
• Log P: 1.471678
• Molar Refractivity: 53.8446 cm^3
• Polarizability: 19.505396 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%