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

• ChemBase ID: 118539
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C1(=O)NCc2c1cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C8H6FNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)
• InChIKey: TWGFYAUQRMVTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-fluoro-2,3-dihydroisoindol-1-one
• Synonyms: 6-fluoroisoindolin-1-one; 6-fluoro-2,3-dihydro-1H-isoindol-1-one; 6-FLUORO-2,3-DIHYDRO-ISOINDOL-1-ONE

Database IDs

• CAS Number: 340702-10-5
• MDL Number: MFCD09701283
• PubChem SID: 162102584
• PubChem CID: 19788105

CALCULATED PROPERTIES

• Acid pKa: 12.062996
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94149125
• LogD (pH = 7.4): 0.941483
• Log P: 0.9414914
• Molar Refractivity: 38.8041 cm^3
• Polarizability: 13.989583 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Partition Coefficient: 1.213
• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%; 95+%; 98%