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

• ChemBase ID: 101881
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: n1c(onc1CCl)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: ClCc1noc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-4-8-13-9(15-14-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2
• InChIKey: GJYOCYRIQUMWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287917-57-1
• MDL Number: MFCD01566734
• PubChem SID: 162088248
• PubChem CID: 598850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0625362
• LogD (pH = 7.4): 4.0625362
• Log P: 4.0625362
• Molar Refractivity: 70.7629 cm^3
• Polarizability: 23.292929 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%