3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 65975
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1(ncon1)c1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)c1nocn1
• InChI: InChI=1S/C9H7FN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
• InChIKey: YCWDOQVXUVNYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 3-(3-Fluoro-4-methylphenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1146699-63-9
• MDL Number: MFCD13181200
• PubChem SID: 162031714
• PubChem CID: 54772357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7658906
• LogD (pH = 7.4): 2.7658906
• Log P: 2.7658906
• Molar Refractivity: 57.3428 cm^3
• Polarizability: 17.173615 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%