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

• ChemBase ID: 74680
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: o1c(ccc1)c1nc(no1)CCl
• Canonical SMILES: ClCc1noc(n1)c1ccco1
• InChI: InChI=1S/C7H5ClN2O2/c8-4-6-9-7(12-10-6)5-2-1-3-11-5/h1-3H,4H2
• InChIKey: VTUUJQKILAXUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874816-05-4
• MDL Number: MFCD01571187
• PubChem SID: 162039599
• PubChem CID: 18526479

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: 53.5442 cm^3
• Polarizability: 16.38416 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%