3-(4-chlorophenyl)-5-ethyl-1,2,4-oxadiazole

• ChemBase ID: 291355
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: CCc1nc(c2ccc(Cl)cc2)no1
• Canonical SMILES: CCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-2-9-12-10(13-14-9)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
• InChIKey: PLPLVENHKIILDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-ethyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-ethyl-1,2,4-oxadiazole
• Synonyms: 3-(4-Chlorophenyl)-5-ethyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 196301-93-6
• MDL Number: MFCD00121621
• PubChem SID: 180676886
• PubChem CID: 2806701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5701373
• LogD (pH = 7.4): 3.5701373
• Log P: 3.5701373
• Molar Refractivity: 65.9576 cm^3
• Polarizability: 21.195879 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%