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

• ChemBase ID: 60391
• Molecular Formular: C4H2ClF3N2O
• Molecular Mass: 186.5196896
• Monoisotopic Mass: 185.98077503
• SMILES: c1(nc(on1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(10-11-2)4(6,7)8/h1H2
• InChIKey: WACHKVQSVMCWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
• Synonyms: 5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 100442-49-7
• MDL Number: MFCD10696384
• PubChem SID: 162026132
• PubChem CID: 13563301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1555293
• LogD (pH = 7.4): 2.1555293
• Log P: 2.1555293
• Molar Refractivity: 31.5026 cm^3
• Polarizability: 11.0546465 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%