4-chloro-6-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 117183
• Molecular Formular: C8H3ClFNO2
• Molecular Mass: 199.5663232
• Monoisotopic Mass: 198.98363424
• SMILES: c12c(NC(=O)C1=O)cc(cc2Cl)F
• Canonical SMILES: Fc1cc2NC(=O)C(=O)c2c(c1)Cl
• InChI: InChI=1S/C8H3ClFNO2/c9-4-1-3(10)2-5-6(4)7(12)8(13)11-5/h1-2H,(H,11,12,13)
• InChIKey: VXDPVOKLIGCRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-chloro-6-fluoro-1H-indole-2,3-dione
• Synonyms: 4-chloro-6-fluoro-1H-indole-2,3-dione

Database IDs

• CAS Number: 940054-45-5
• MDL Number: MFCD20485537
• PubChem SID: 162102709
• PubChem CID: 67017939

CALCULATED PROPERTIES

• Acid pKa: 8.641298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3479922
• LogD (pH = 7.4): 2.325302
• Log P: 2.3482902
• Molar Refractivity: 45.4962 cm^3
• Polarizability: 16.316175 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.261

Product Information

• Purity: 95+%