6,7-difluoro-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 800702
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: C1(=O)NCc2c1c(c(cc2)F)F
• Canonical SMILES: O=C1NCc2c1c(F)c(cc2)F
• InChI: InChI=1S/C8H5F2NO/c9-5-2-1-4-3-11-8(12)6(4)7(5)10/h1-2H,3H2,(H,11,12)
• InChIKey: LPALHFLXJQDPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6,7-difluoro-2,3-dihydroisoindol-1-one
• Synonyms: 6,7-DIFLUOROISOINDOLIN-1-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.06855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0841932
• LogD (pH = 7.4): 1.084185
• Log P: 1.0841933
• Molar Refractivity: 39.0205 cm^3
• Polarizability: 13.811894 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%