4-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 65859
• Molecular Formular: C8H3BrFNO2
• Molecular Mass: 244.0173232
• Monoisotopic Mass: 242.93311856
• SMILES: c1cc(c2c(c1Br)C(=O)C(=O)N2)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(Br)ccc2F
• InChI: InChI=1S/C8H3BrFNO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: GEILBCZHJGIPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-bromo-7-fluoro-1H-indole-2,3-dione
• Synonyms: 4-Bromo-7-fluoroindoline-2,3-dione; 4-bromo-7-fluoro-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 1153535-26-2
• MDL Number: MFCD12137099
• PubChem SID: 162031598
• PubChem CID: 43555512

CALCULATED PROPERTIES

• Acid pKa: 7.971002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5116055
• LogD (pH = 7.4): 2.4154685
• Log P: 2.512998
• Molar Refractivity: 48.3142 cm^3
• Polarizability: 17.40758 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.834

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%