5-bromo-6-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 256876
• Molecular Formular: C8H3BrFNO2
• Molecular Mass: 244.0173232
• Monoisotopic Mass: 242.93311856
• SMILES: c12c(NC(=O)C1=O)cc(c(c2)Br)F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)F)Br
• InChI: InChI=1S/C8H3BrFNO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: LNXMNYMNZYJVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-6-fluoro-1H-indole-2,3-dione
• Synonyms: 5-bromo-6-fluoro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD06409070
• PubChem SID: 164312786
• PubChem CID: 16784298

CALCULATED PROPERTIES

• Acid pKa: 8.716085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5127473
• LogD (pH = 7.4): 2.493558
• Log P: 2.512998
• Molar Refractivity: 48.3142 cm^3
• Polarizability: 17.410172 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.834

Product Information

• Purity: 95%