5,7-difluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 10495
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: c1(cc(c2c(c1)CC(=O)N2)F)F
• Canonical SMILES: O=C1Cc2c(N1)c(F)cc(c2)F
• InChI: InChI=1S/C8H5F2NO/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,3H,2H2,(H,11,12)
• InChIKey: SHPZWXNWJLWGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,7-difluoro-1,3-dihydroindol-2-one
• Synonyms: 5,7-Difluoro-1,3-dihydro-2H-indol-2-one; 5,7-Difluorooxindole; 5,7-Difluoro-1,3-dihydroindol-2-one

Database IDs

• CAS Number: 247564-59-6
• MDL Number: MFCD01075219
• PubChem SID: 160973802
• PubChem CID: 2778963

CALCULATED PROPERTIES

• Acid pKa: 11.715463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3574538
• LogD (pH = 7.4): 1.357434
• Log P: 1.3574541
• Molar Refractivity: 40.0177 cm^3
• Polarizability: 13.996134 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-222°C; 220-222°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 90+%