3-phenyl-1,2,4-oxadiazol-5-ol

• ChemBase ID: 71642
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: o1nc(nc1O)c1ccccc1
• Canonical SMILES: Oc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
• InChIKey: LMBDRBXGTCUBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-oxadiazol-5-ol
• IUPAC Traditional name: 3-phenyl-1,2,4-oxadiazol-5-ol
• Synonyms: 3-Phenyl-1,2,4-oxadiazol-5-ol

Database IDs

• CAS Number: 1456-22-0
• MDL Number: MFCD17676121; MFCD00956166
• PubChem SID: 162037111
• PubChem CID: 73819

CALCULATED PROPERTIES

• Acid pKa: 3.104582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6218276
• LogD (pH = 7.4): 0.44252056
• Log P: 2.5573437
• Molar Refractivity: 53.5394 cm^3
• Polarizability: 16.3377 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%