4-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 100305
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N1c2cccc(c2CC1=O)F
• Canonical SMILES: O=C1Nc2c(C1)c(F)ccc2
• InChI: InChI=1S/C8H6FNO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: WKDSLMNPSVQOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-fluoro-1,3-dihydroindol-2-one
• Synonyms: 1,3-Dihydro-4-fluoro-2H-indol-2-one; 4-Fluoro-2-oxindole 97%; 4-Fluoroindolin-2-one

Database IDs

• CAS Number: 138343-94-9
• MDL Number: MFCD04112528
• PubChem SID: 162086295
• PubChem CID: 15512599

CALCULATED PROPERTIES

• Acid pKa: 10.937882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2147505
• LogD (pH = 7.4): 1.2146264
• Log P: 1.2147521
• Molar Refractivity: 39.8013 cm^3
• Polarizability: 14.18342 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%