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

• ChemBase ID: 247454
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: n1c(onc1Cl)c1occc1
• Canonical SMILES: Clc1noc(n1)c1ccco1
• InChI: InChI=1S/C6H3ClN2O2/c7-6-8-5(11-9-6)4-2-1-3-10-4/h1-3H
• InChIKey: CIDQMLKRNVEPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303364
• PubChem CID: 50918089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6448388
• LogD (pH = 7.4): 1.6448388
• Log P: 1.6448388
• Molar Refractivity: 49.6652 cm^3
• Polarizability: 14.759885 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%