2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile

• ChemBase ID: 804371
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: C(C#N)c1cc2c(OC(O2)(F)F)cc1
• Canonical SMILES: N#CCc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
• InChIKey: OGDSGFSPCQGELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile
• Synonyms: (2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-ACETONITRILE

Database IDs

• CAS Number: 68119-31-3

CALCULATED PROPERTIES

• Acid pKa: 13.537401
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6849208
• LogD (pH = 7.4): 2.6849205
• Log P: 2.6849208
• Molar Refractivity: 40.1817 cm^3
• Polarizability: 15.980198 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%