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

• ChemBase ID: 53952
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1(c2cc(c(cc2)OC)OC)noc(n1)CCl
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
• InChIKey: PROALHWGUKNCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-Chloromethyl-3-(3,4-dimethoxyphenyl)-[1,2,4] oxadiazole; 5-(chloromethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 91066-47-6
• MDL Number: MFCD06386694
• PubChem SID: 162058715
• PubChem CID: 2517660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5419915
• LogD (pH = 7.4): 2.5419915
• Log P: 2.5419915
• Molar Refractivity: 74.2055 cm^3
• Polarizability: 24.48031 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.904

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%