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

• ChemBase ID: 797827
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: C1C(=O)Cc2cc(c(cc12)F)F
• Canonical SMILES: O=C1Cc2c(C1)cc(c(c2)F)F
• InChI: InChI=1S/C9H6F2O/c10-8-3-5-1-7(12)2-6(5)4-9(8)11/h3-4H,1-2H2
• InChIKey: FPOCXYWEBBMGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161712-79-4

CALCULATED PROPERTIES

• Acid pKa: 13.716807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0871174
• LogD (pH = 7.4): 2.0871172
• Log P: 2.0871174
• Molar Refractivity: 40.0134 cm^3
• Polarizability: 14.635537 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%