3-(chloromethyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole

• ChemBase ID: 85896
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(onc1CCl)/C=C/c1ccccc1
• Canonical SMILES: ClCc1noc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-8-10-13-11(15-14-10)7-6-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: OSRIIPKWBQSWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-styryl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01567016
• PubChem SID: 162073012
• PubChem CID: 5376247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6929984
• LogD (pH = 7.4): 3.6929984
• Log P: 3.6929984
• Molar Refractivity: 60.9086 cm^3
• Polarizability: 22.291807 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• Storage Warning: Corrosive