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

• ChemBase ID: 238984
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(noc1CCl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-14-8-4-2-3-7(5-8)10-12-9(6-11)15-13-10/h2-5H,6H2,1H3
• InChIKey: WCKMMCGTGZMQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 660416-39-7
• MDL Number: MFCD06655199
• PubChem SID: 164294894
• PubChem CID: 3801758

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: 67.7423 cm^3
• Polarizability: 21.93268 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%; 98%