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

• ChemBase ID: 254520
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n1c(onc1CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1noc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: GZDRVMHSHFNDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73217-30-8
• MDL Number: MFCD01809086
• PubChem SID: 164310430
• PubChem CID: 12569952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.498348
• LogD (pH = 7.4): 3.498348
• Log P: 3.498348
• Molar Refractivity: 65.9581 cm^3
• Polarizability: 21.315638 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%