2-phenyl-1,3,4-oxadiazole

• ChemBase ID: 260149
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(nnco1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnco1
• InChI: InChI=1S/C8H6N2O/c1-2-4-7(5-3-1)8-10-9-6-11-8/h1-6H
• InChIKey: ZEOMRHKTIYBETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 825-56-9
• MDL Number: MFCD00491613
• PubChem SID: 164316059
• PubChem CID: 13217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97945577
• LogD (pH = 7.4): 0.97945577
• Log P: 0.97945577
• Molar Refractivity: 52.0852 cm^3
• Polarizability: 15.712604 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 0.542

Product Information

• Purity: 95%; 95+%; 97%