2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 34479
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(oc(n1)c1ccccc1)c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-12-9-5-4-8-11(12)14-16-15-13(18-14)10-6-2-1-3-7-10/h1-9,17H
• InChIKey: AXKJOWVRUHGNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 2-(5-Phenyl-1,3,4-oxadiazol-2-yl)phenol

Database IDs

• CAS Number: 18233-24-4
• MDL Number: MFCD00228304
• PubChem SID: 160997786
• PubChem CID: 5383601

CALCULATED PROPERTIES

• Acid pKa: 8.363584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.700071
• LogD (pH = 7.4): 2.6561837
• Log P: 2.7006607
• Molar Refractivity: 89.1677 cm^3
• Polarizability: 26.609184 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false