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

• ChemBase ID: 271198
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n1c(oc(n1)CCl)c1cc(Cl)ccc1
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-5-8-12-13-9(14-8)6-2-1-3-7(11)4-6/h1-4H,5H2
• InChIKey: IHBKPWZCCJKKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33575-82-5
• MDL Number: MFCD09041698
• PubChem SID: 164327108
• PubChem CID: 12330323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.243909
• LogD (pH = 7.4): 2.2439091
• Log P: 2.2439091
• Molar Refractivity: 66.0839 cm^3
• Polarizability: 21.313343 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%; 98%