5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 121996
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: c1(nc(on1)CCl)c1occc1
• Canonical SMILES: ClCc1onc(n1)c1ccco1
• InChI: InChI=1S/C7H5ClN2O2/c8-4-6-9-7(10-12-6)5-2-1-3-11-5/h1-3H,4H2
• InChIKey: OJQHUMFLEARHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole; 5-(chloromethyl)-3-(2-furyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 501653-22-1
• MDL Number: MFCD07636853
• PubChem SID: 162216349
• PubChem CID: 307971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9897559
• LogD (pH = 7.4): 1.9897559
• Log P: 1.9897559
• Molar Refractivity: 53.67 cm^3
• Polarizability: 16.382343 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%