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

• ChemBase ID: 250460
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C8H4FNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)
• InChIKey: CWVFOAVBTUHQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-fluoro-1H-indole-2,3-dione
• Synonyms: 6-fluoro-1H-indole-2,3-dione; 6-Fluoroindoline-2,3-dione; 6-FLUOROISATIN

Database IDs

• CAS Number: 324-03-8
• MDL Number: MFCD03618556
• PubChem SID: 164306370
• PubChem CID: 373905

CALCULATED PROPERTIES

• Acid pKa: 8.733878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7440047
• LogD (pH = 7.4): 1.7255673
• Log P: 1.7442455
• Molar Refractivity: 40.6914 cm^3
• Polarizability: 14.31746 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%; 95+%; 98%