5-fluoro-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 801264
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C1(=O)NCc2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
• InChIKey: NKCDELXKANYEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-fluoro-2,3-dihydroisoindol-1-one
• Synonyms: 5-FLUOROISOINDOLIN-1-ONE

Database IDs

• CAS Number: 1260666-80-5

CALCULATED PROPERTIES

• Log P: 0.9414914
• Molar Refractivity: 38.8041 cm^3
• Polarizability: 13.988896 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.660114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9414913
• LogD (pH = 7.4): 0.9414912

PROPERTIES

Product Information

• Purity: 98%