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

• ChemBase ID: 248756
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: n1c(c2cocc2)onc1Cl
• Canonical SMILES: Clc1noc(n1)c1cocc1
• InChI: InChI=1S/C6H3ClN2O2/c7-6-8-5(11-9-6)4-1-2-10-3-4/h1-3H
• InChIKey: WVAKANGZESXILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304666
• PubChem CID: 71758581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7248377
• LogD (pH = 7.4): 1.7248377
• Log P: 1.7248377
• Molar Refractivity: 49.7877 cm^3
• Polarizability: 14.7528715 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%