5,6-difluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 95160
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N1c2c(cc(c(c2)F)F)CC1=O
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)F)F
• InChI: InChI=1S/C8H5F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
• InChIKey: MSOLDJZABLHVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5,6-difluoro-1,3-dihydroindol-2-one
• Synonyms: 5,6-Difluoro-1,3-dihydro-2H-indol-2-one; 5,6-Difluorooxindole

Database IDs

• CAS Number: 71294-07-0
• MDL Number: MFCD01075216
• PubChem SID: 162081810
• PubChem CID: 12585282

CALCULATED PROPERTIES

• Acid pKa: 11.4865675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3574536
• LogD (pH = 7.4): 1.3574185
• Log P: 1.3574541
• Molar Refractivity: 40.0177 cm^3
• Polarizability: 13.99364 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: 98%