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

• ChemBase ID: 255143
• Molecular Formular: C8H3ClFNO2
• Molecular Mass: 199.5663232
• Monoisotopic Mass: 198.98363424
• SMILES: c12c(NC(=O)C1=O)c(ccc2Cl)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(Cl)ccc2F
• InChI: InChI=1S/C8H3ClFNO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: JGPDIMCZEPIIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-7-fluoro-1H-indole-2,3-dione
• Synonyms: 4-chloro-7-fluoro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09738659
• PubChem SID: 164311053
• PubChem CID: 16791864

CALCULATED PROPERTIES

• Acid pKa: 7.955304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3468463
• LogD (pH = 7.4): 2.2476008
• Log P: 2.3482902
• Molar Refractivity: 45.4962 cm^3
• Polarizability: 16.310783 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%