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

• ChemBase ID: 279478
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)C(Cl)C
• InChI: InChI=1S/C11H10Cl2N2O/c1-7(12)11-14-10(15-16-11)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
• InChIKey: PAWSADFIBLTCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10691822
• PubChem SID: 164335388
• PubChem CID: 43150196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9856215
• LogD (pH = 7.4): 3.9856215
• Log P: 3.9856215
• Molar Refractivity: 64.513 cm^3
• Polarizability: 24.23627 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.135

Product Information

• Purity: 95%