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

• ChemBase ID: 279929
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(onc1CCl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1onc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-15-9-5-3-8(4-6-9)11-13-10(7-12)14-16-11/h3-6H,2,7H2,1H3
• InChIKey: SXFUGRVGPFQLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445081
• PubChem SID: 164335839
• PubChem CID: 16228502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0878599
• LogD (pH = 7.4): 3.0878599
• Log P: 3.0878599
• Molar Refractivity: 72.3651 cm^3
• Polarizability: 23.762102 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%