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

• ChemBase ID: 270993
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: n1c(noc1CCl)c1cocc1
• Canonical SMILES: ClCc1onc(n1)c1cocc1
• InChI: InChI=1S/C7H5ClN2O2/c8-3-6-9-7(10-12-6)5-1-2-11-4-5/h1-2,4H,3H2
• InChIKey: CKSLKNVKVLXKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977046
• PubChem SID: 164326903
• PubChem CID: 50988920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1141284
• LogD (pH = 7.4): 2.1141284
• Log P: 2.1141284
• Molar Refractivity: 53.7925 cm^3
• Polarizability: 16.37566 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%