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

• ChemBase ID: 249641
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(noc1CCl)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O/c1-2-8-3-5-9(6-4-8)11-13-10(7-12)15-14-11/h3-6H,2,7H2,1H3
• InChIKey: MVARJWYCLXBPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312769
• PubChem SID: 164305551
• PubChem CID: 4962556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8542058
• LogD (pH = 7.4): 3.8542058
• Log P: 3.8542058
• Molar Refractivity: 70.9213 cm^3
• Polarizability: 22.983007 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 27°C
• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%