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

• ChemBase ID: 242687
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(nonc1C)c1ccccc1
• Canonical SMILES: Cc1nonc1c1ccccc1
• InChI: InChI=1S/C9H8N2O/c1-7-9(11-12-10-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: NJFVZLLKYNGWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenyl-1,2,5-oxadiazole
• IUPAC Traditional name: furazan, methylphenyl-
• Synonyms: 3-methyl-4-phenyl-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD01201489
• PubChem SID: 164298597
• PubChem CID: 139130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.726537
• LogD (pH = 7.4): 1.726537
• Log P: 1.726537
• Molar Refractivity: 45.7843 cm^3
• Polarizability: 18.164433 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%