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

• ChemBase ID: 257416
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(Cl)C
• InChI: InChI=1S/C10H8Cl2N2O/c1-6(11)10-13-9(14-15-10)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: YVIPAQAGSSUVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693627
• PubChem SID: 164313326
• PubChem CID: 43150194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.022844
• LogD (pH = 7.4): 4.022844
• Log P: 4.022844
• Molar Refractivity: 70.5778 cm^3
• Polarizability: 23.141367 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%