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

• ChemBase ID: 255948
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(nnco1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H6N2O2/c11-7-3-1-2-6(4-7)8-10-9-5-12-8/h1-5,11H
• InChIKey: CSMNFUDFDBVTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5378-29-0
• MDL Number: MFCD06643238
• PubChem SID: 164311858
• PubChem CID: 4300762

CALCULATED PROPERTIES

• Acid pKa: 9.271433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67581743
• LogD (pH = 7.4): 0.67012817
• Log P: 0.67589045
• Molar Refractivity: 54.0661 cm^3
• Polarizability: 16.333357 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.161

Product Information

• Purity: 95%