4,7-difluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 264453
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c12c(NC(=O)C1=O)c(ccc2F)F
• Canonical SMILES: Fc1ccc(c2c1C(=O)C(=O)N2)F
• InChI: InChI=1S/C8H3F2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2H,(H,11,12,13)
• InChIKey: ZHGOEPJMKPVIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,7-difluoro-1H-indole-2,3-dione
• Synonyms: 4,7-difluoro-2,3-dihydro-1H-indole-2,3-dione; 4,7-DIFLUOROISATIN

Database IDs

• CAS Number: 749240-52-6
• MDL Number: MFCD07368849
• PubChem SID: 164320363
• PubChem CID: 16795878

CALCULATED PROPERTIES

• Acid pKa: 7.8938775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8852848
• LogD (pH = 7.4): 1.7730227
• Log P: 1.8869474
• Molar Refractivity: 40.9078 cm^3
• Polarizability: 14.177656 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.114

Product Information

• Purity: 95%; 98%