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

• ChemBase ID: 53659
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: o1c(nnc1O)c1ccccc1
• Canonical SMILES: Oc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
• InChIKey: RFJQGIYJJLWZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1199-02-6
• MDL Number: MFCD05023177; MFCD00020704
• PubChem SID: 162058422
• PubChem CID: 352208

CALCULATED PROPERTIES

• Acid pKa: 3.9785511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27787575
• LogD (pH = 7.4): 0.10432947
• Log P: 1.3601404
• Molar Refractivity: 53.5394 cm^3
• Polarizability: 16.339895 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C; 138 - 140°C
• Hydrophobicity(logP): 1.306

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%