5,7-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 257809
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H3F2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
• InChIKey: LGOCJGRNNIZUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,7-difluoro-1H-indole-2,3-dione
• Synonyms: 5,7-difluoro-1H-indole-2,3-dione

Database IDs

• CAS Number: 116570-41-3
• MDL Number: MFCD09741498
• PubChem SID: 164313719
• PubChem CID: 16794671

CALCULATED PROPERTIES

• Acid pKa: 8.088991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8858857
• LogD (pH = 7.4): 1.8104929
• Log P: 1.8869474
• Molar Refractivity: 40.9078 cm^3
• Polarizability: 14.175771 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%; 98%