3-phenyl-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase ID: 307192
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1c(noc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H6N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: OILKDGOSWNDPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-phenyl-1,2,4-oxadiazole-5-carbaldehyde

Database IDs

• CAS Number: 73217-75-1
• MDL Number: MFCD08059879

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6384578
• LogD (pH = 7.4): 2.6384578
• Log P: 2.6384578
• Molar Refractivity: 58.1332 cm^3
• Polarizability: 17.633865 Å^3
• Polar Surface Area: 55.99 Å^2

PROPERTIES

Product Information

• Purity: 98%