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

• ChemBase ID: 307193
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n1c(noc1C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-7-3-1-6(2-4-7)9-11-8(5-13)14-12-9/h1-5H
• InChIKey: REMKDKLUCMAKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73217-76-2
• MDL Number: MFCD08059880

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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: 19.554785 Å^3
• Polar Surface Area: 55.99 Å^2

PROPERTIES

Product Information

• Purity: 98%