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

• ChemBase ID: 116987
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: c1(nnc(o1)CCl)c1occc1
• Canonical SMILES: ClCc1nnc(o1)c1ccco1
• InChI: InChI=1S/C7H5ClN2O2/c8-4-6-9-10-7(12-6)5-2-1-3-11-5/h1-3H,4H2
• InChIKey: ITPFFLTUPKAJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 727374-86-9
• MDL Number: MFCD01885818
• PubChem SID: 162102284
• PubChem CID: 3689757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.700111
• LogD (pH = 7.4): 0.700111
• Log P: 0.700111
• Molar Refractivity: 53.67 cm^3
• Polarizability: 16.383226 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Partition Coefficient: 1.359
• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%; 95+%