4,6-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 260798
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c12c(NC(=O)C1=O)cc(cc2F)F
• Canonical SMILES: Fc1cc2NC(=O)C(=O)c2c(c1)F
• InChI: InChI=1S/C8H3F2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
• InChIKey: YIVXDNUTNIKQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,6-difluoro-1H-indole-2,3-dione
• Synonyms: 4,6-Difluoro-1H-indole-2,3-dione; 4,6-difluoro-2,3-dihydro-1H-indole-2,3-dione; 4,6-DIFLUOROISATIN

Database IDs

• CAS Number: 126674-93-9
• MDL Number: MFCD03618552
• PubChem SID: 164316708
• PubChem CID: 14651989

CALCULATED PROPERTIES

• Acid pKa: 8.569215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8865957
• LogD (pH = 7.4): 1.8599489
• Log P: 1.8869474
• Molar Refractivity: 40.9078 cm^3
• Polarizability: 14.176106 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%; 95+%; 98%