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

• ChemBase ID: 246126
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c(noc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nocn1
• InChI: InChI=1S/C8H5ClN2O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H
• InChIKey: XDZADIVBLSTIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121590
• PubChem SID: 164302036
• PubChem CID: 2806669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.683301
• LogD (pH = 7.4): 2.683301
• Log P: 2.683301
• Molar Refractivity: 56.89 cm^3
• Polarizability: 17.60493 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.309

Product Information

• Purity: 95%