3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 247930
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c(noc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nocn1
• InChI: InChI=1S/C8H6N2O/c1-2-4-7(5-3-1)8-9-6-11-10-8/h1-6H
• InChIKey: JJBDWBUEPCGFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18449709
• PubChem SID: 164303840
• PubChem CID: 12260139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.119113
• LogD (pH = 7.4): 2.119113
• Log P: 2.119113
• Molar Refractivity: 52.0852 cm^3
• Polarizability: 15.710845 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%