2-(4-methoxyphenyl)-1,3,4-oxadiazole

• ChemBase ID: 287880
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: COc1ccc(c2nnco2)cc1
• Canonical SMILES: COc1ccc(cc1)c1nnco1
• InChI: InChI=1S/C9H8N2O2/c1-12-8-4-2-7(3-5-8)9-11-10-6-13-9/h2-6H,1H3
• InChIKey: GYESXRJGLIKNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3,4-oxadiazole
• Synonyms: 2-(4-Methoxyphenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 829-35-6
• MDL Number: MFCD00491615
• PubChem SID: 180673411
• PubChem CID: 766687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8217845
• LogD (pH = 7.4): 0.8217845
• Log P: 0.8217845
• Molar Refractivity: 58.5484 cm^3
• Polarizability: 18.236258 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%