4,5-difluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 293626
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: O=C1CCc2c1ccc(F)c2F
• Canonical SMILES: O=C1CCc2c1ccc(c2F)F
• InChI: InChI=1S/C9H6F2O/c10-7-3-1-5-6(9(7)11)2-4-8(5)12/h1,3H,2,4H2
• InChIKey: FHKJIIXGCLYMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,5-difluoro-2,3-dihydroinden-1-one
• Synonyms: 4,5-Difluoro-2,3-dihydro-1H-inden-1-one; 4,5-DIFLUORO-1-INDANONE

Database IDs

• CAS Number: 628732-11-6
• PubChem SID: 180679157
• PubChem CID: 10866724

CALCULATED PROPERTIES

• Log P: 2.12196
• Molar Refractivity: 40.1585 cm^3
• Polarizability: 14.619411 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.20061
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.12196
• LogD (pH = 7.4): 2.12196

PROPERTIES

Product Information

• Purity: 95+%; 98%