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

• ChemBase ID: 8657
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: c1(nc(on1)c1ccc(cc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1noc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-9(17-16-8)6-1-3-7(4-2-6)10(12,13)14/h1-4H,5H2
• InChIKey: IOVWIIJODVBCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole 95+%; 3-(Chloromethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

Database IDs

• CAS Number: 175205-84-2
• MDL Number: MFCD00173952
• PubChem SID: 160971964
• PubChem CID: 2736624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8124835
• LogD (pH = 7.4): 3.8124835
• Log P: 3.8124835
• Molar Refractivity: 67.127 cm^3
• Polarizability: 20.704563 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: false

Product Information

• Purity: tech; TECH