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

• ChemBase ID: 74707
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(oc(n1)c1ccc(cc1)OC)CCl
• Canonical SMILES: COc1ccc(cc1)c1nnc(o1)CCl
• InChI: InChI=1S/C10H9ClN2O2/c1-14-8-4-2-7(3-5-8)10-13-12-9(6-11)15-10/h2-5H,6H2,1H3
• InChIKey: GEHIXSKXGCIKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24023-71-0
• MDL Number: MFCD01230030
• PubChem SID: 162039626
• PubChem CID: 2734194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.482193
• LogD (pH = 7.4): 1.4821931
• Log P: 1.4821931
• Molar Refractivity: 67.7423 cm^3
• Polarizability: 21.931215 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%