5-methyl-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 73443
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(onc1c1ccccc1)C
• Canonical SMILES: Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: VRRLZUXQTZOCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-Methyl-3-phenyl-1,2,4-oxadiazole; 5-Methyl-3-phenyl-1,2,4-oxadiazole; 5-甲基-3-苯基-1,2,4-三噁唑

Database IDs

• CAS Number: 1198-98-7
• MDL Number: MFCD00085133
• PubChem SID: 162038363
• PubChem CID: 98806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3569791
• LogD (pH = 7.4): 2.3569791
• Log P: 2.3569791
• Molar Refractivity: 56.5259 cm^3
• Polarizability: 17.473063 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%