4-chloro-5-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 117182
• Molecular Formular: C8H3ClFNO2
• Molecular Mass: 199.5663232
• Monoisotopic Mass: 198.98363424
• SMILES: c12C(=O)C(=O)Nc1ccc(c2Cl)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(Cl)c(cc2)F
• InChI: InChI=1S/C8H3ClFNO2/c9-6-3(10)1-2-4-5(6)7(12)8(13)11-4/h1-2H,(H,11,12,13)
• InChIKey: SWUGYKGLXFMLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-5-fluoro-1H-indole-2,3-dione
• Synonyms: 4-chloro-5-fluoro-1H-indole-2,3-dione

Database IDs

• PubChem SID: 162107126
• PubChem CID: 14986123

CALCULATED PROPERTIES

• Acid pKa: 8.905206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3481278
• LogD (pH = 7.4): 2.3356035
• Log P: 2.3482902
• Molar Refractivity: 45.4962 cm^3
• Polarizability: 16.33662 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.185

Product Information

• Purity: 95+%