5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 96095
• Molecular Formular: C11H5ClF6N2O
• Molecular Mass: 330.6136192
• Monoisotopic Mass: 329.99945979
• SMILES: n1c(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5ClF6N2O/c12-4-8-19-9(21-20-8)5-1-6(10(13,14)15)3-7(2-5)11(16,17)18/h1-3H,4H2
• InChIKey: OUOPGSAXEAUWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 287198-14-5
• MDL Number: MFCD01764514
• PubChem SID: 162082744
• PubChem CID: 2780957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6908073
• LogD (pH = 7.4): 4.6908073
• Log P: 4.6908073
• Molar Refractivity: 73.1007 cm^3
• Polarizability: 22.336422 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%