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

• ChemBase ID: 68735
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: N1C(=O)C(=O)c2c(cccc12)F
• Canonical SMILES: O=C1Nc2c(C1=O)c(F)ccc2
• InChI: InChI=1S/C8H4FNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
• InChIKey: VUPIFURSDLGPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 346-34-9
• MDL Number: MFCD01175824
• PubChem SID: 162034465
• PubChem CID: 15083343

CALCULATED PROPERTIES

• Acid pKa: 8.74874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7440128
• LogD (pH = 7.4): 1.7261814
• Log P: 1.7442455
• Molar Refractivity: 40.6914 cm^3
• Polarizability: 14.319425 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%