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

• ChemBase ID: 232208
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(nnco1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1ocnn1
• InChI: InChI=1S/C8H6N2O2/c11-7-3-1-6(2-4-7)8-10-9-5-12-8/h1-5,11H
• InChIKey: WENOJMGPELLGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 4-(1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 4-[1,3,4]Oxadiazol-2-yl-phenol; 4-(1,3,4-oxadiazol-2-yl)phenol

Database IDs

• CAS Number: 5378-27-8
• MDL Number: MFCD00221056
• PubChem SID: 164288118
• PubChem CID: 5396727

CALCULATED PROPERTIES

• Acid pKa: 8.870472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6757067
• LogD (pH = 7.4): 0.6615359
• Log P: 0.67589045
• Molar Refractivity: 54.0661 cm^3
• Polarizability: 16.330233 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.161

Product Information

• Purity: 95%