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

• ChemBase ID: 249786
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: c1(oc(nn1)c1cc(Cl)ccc1)C(Cl)C
• Canonical SMILES: Clc1cccc(c1)c1nnc(o1)C(Cl)C
• InChI: InChI=1S/C10H8Cl2N2O/c1-6(11)9-13-14-10(15-9)7-3-2-4-8(12)5-7/h2-6H,1H3
• InChIKey: GZDXPNTZDUHKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323951
• PubChem SID: 164305696
• PubChem CID: 4962682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8126733
• LogD (pH = 7.4): 2.8126733
• Log P: 2.8126733
• Molar Refractivity: 70.5778 cm^3
• Polarizability: 23.141027 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 238°C
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%