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

• ChemBase ID: 285767
• Molecular Formular: C8H3ClFNO2
• Molecular Mass: 199.5663232
• Monoisotopic Mass: 198.98363424
• SMILES: c12c(NC(=O)C1=O)cc(c(c2)Cl)F
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)F)Cl
• InChI: InChI=1S/C8H3ClFNO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: GLZQDDOVGRLCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728573
• PubChem SID: 180671298
• PubChem CID: 16781873

CALCULATED PROPERTIES

• Acid pKa: 8.753239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.34806
• LogD (pH = 7.4): 2.330408
• Log P: 2.3482902
• Molar Refractivity: 45.4962 cm^3
• Polarizability: 16.318598 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%