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

• ChemBase ID: 293558
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: O=C1CCc2c1cc(F)c(F)c2
• Canonical SMILES: O=C1CCc2c1cc(F)c(c2)F
• InChI: InChI=1S/C9H6F2O/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4H,1-2H2
• InChIKey: OSJRTWXVMCRBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-difluoro-2,3-dihydroinden-1-one
• Synonyms: 5,6-Difluoro-1-indanone

Database IDs

• CAS Number: 161712-77-2
• PubChem SID: 180679089
• PubChem CID: 11768944

CALCULATED PROPERTIES

• Acid pKa: 15.883184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.12196
• LogD (pH = 7.4): 2.12196
• Log P: 2.12196
• Molar Refractivity: 40.1585 cm^3
• Polarizability: 14.619499 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%