3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile

• ChemBase ID: 804602
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: c1(cc(ccc1)c1noc(n1)CCl)C#N
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H6ClN3O/c11-5-9-13-10(14-15-9)8-3-1-2-7(4-8)6-12/h1-4H,5H2
• InChIKey: SFKBQUZQHNBACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
• Synonyms: 3-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.787773
• LogD (pH = 7.4): 2.787773
• Log P: 2.787773
• Molar Refractivity: 67.0007 cm^3
• Polarizability: 21.241142 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%