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

• ChemBase ID: 803163
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: o1nc(nc1C=O)c1cc(ccc1)Cl
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-7-3-1-2-6(4-7)9-11-8(5-13)14-12-9/h1-5H
• InChIKey: SYOMVKAXNAJMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• Synonyms: 3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.202646
• LogD (pH = 7.4): 3.202646
• Log P: 3.202646
• Molar Refractivity: 62.938 cm^3
• Polarizability: 19.552717 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%