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

• ChemBase ID: 307673
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1c(onc1CCl)C1OCCC1
• Canonical SMILES: ClCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C7H9ClN2O2/c8-4-6-9-7(12-10-6)5-2-1-3-11-5/h5H,1-4H2
• InChIKey: BTISLILKBGRRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1039860-29-1
• MDL Number: MFCD11189758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4110357
• LogD (pH = 7.4): 1.4110357
• Log P: 1.4110357
• Molar Refractivity: 44.2321 cm^3
• Polarizability: 16.598219 Å^3
• Polar Surface Area: 48.15 Å^2