5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 68957
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: N1C(=O)C(=O)c2cc(c(cc12)F)F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)F)F
• InChI: InChI=1S/C8H3F2NO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: FQIJOGDQWRLSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,6-difluoro-1H-indole-2,3-dione
• Synonyms: 5,6-Difluoroindoline-2,3-dione; 5,6-Difluoroisatin; 5,6-difluoro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 774-47-0
• MDL Number: MFCD02998377
• PubChem SID: 162034687
• PubChem CID: 1926308

CALCULATED PROPERTIES

• Acid pKa: 8.813223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8867469
• LogD (pH = 7.4): 1.8713268
• Log P: 1.8869474
• Molar Refractivity: 40.9078 cm^3
• Polarizability: 14.172714 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): 1.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%