5-chloro-3-(4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 247983
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(noc1Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)Cl
• InChI: InChI=1S/C9H7ClN2O/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3
• InChIKey: AOARXCHKNQKGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12774161
• PubChem SID: 164303893
• PubChem CID: 15256272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5678139
• LogD (pH = 7.4): 3.5678139
• Log P: 3.5678139
• Molar Refractivity: 62.1523 cm^3
• Polarizability: 19.531494 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%