5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole

• ChemBase ID: 10284
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1cc(on1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)c1ccno1)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)15-8-3-1-7(2-4-8)9-5-6-14-16-9/h1-6H
• InChIKey: FUAQWIIUKPAQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• IUPAC Traditional name: 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole
• Synonyms: 5-[4-(Trifluoromethoxy)phenyl]isoxazole 97%; 5-[4-(Trifluoromethoxy)phenyl]isoxazole

Database IDs

• MDL Number: MFCD02183548
• PubChem SID: 160973591
• PubChem CID: 2777340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3361266
• LogD (pH = 7.4): 3.3361292
• Log P: 3.3361292
• Molar Refractivity: 45.584 cm^3
• Polarizability: 19.112276 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false