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

• ChemBase ID: 86017
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(c2ccccc2OC)onc1CCl
• Canonical SMILES: COc1ccccc1c1onc(n1)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-14-8-5-3-2-4-7(8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
• InChIKey: ZOWLLEBVXDSRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 2-[3-(Chloromethyl)-1,2,4-oxadiazol-5-yl]anisole; 1-[3-(Chloromethyl)-1,2,4-oxadiazol-5-yl]-2-methoxybenzene; 3-(Chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 175205-61-5
• MDL Number: MFCD00084965
• PubChem SID: 162073133
• PubChem CID: 2797128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7380757
• LogD (pH = 7.4): 2.7380757
• Log P: 2.7380757
• Molar Refractivity: 67.6165 cm^3
• Polarizability: 21.938122 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%