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

• ChemBase ID: 94395
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N1c2cc(ccc2CC1=O)F
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)F
• InChI: InChI=1S/C8H6FNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
• InChIKey: PKQNTFAOZIVXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-fluoro-1,3-dihydroindol-2-one
• Synonyms: 6-Fluoro-2-oxindole; 6-Fluoroindolin-2-one; 6-Fluorooxindole 97%; 6-FLUOROOXINDOLE

Database IDs

• CAS Number: 56341-39-0
• MDL Number: MFCD00047212
• PubChem SID: 162081049
• PubChem CID: 3731013

CALCULATED PROPERTIES

• Acid pKa: 11.892215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.214752
• LogD (pH = 7.4): 1.2147381
• Log P: 1.2147521
• Molar Refractivity: 39.8013 cm^3
• Polarizability: 14.183536 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%