5-(chloromethyl)-3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 238773
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(noc1CCl)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)c1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-7-3-4-8(5-9(7)15-2)11-13-10(6-12)16-14-11/h3-5H,6H2,1-2H3
• InChIKey: ZAJWENMOTITTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565850
• PubChem SID: 164294683
• PubChem CID: 71756232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2378826
• LogD (pH = 7.4): 3.2378826
• Log P: 3.2378826
• Molar Refractivity: 72.7835 cm^3
• Polarizability: 23.689293 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%