4-chloro-6-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 804593
• Molecular Formular: C9H6ClFO
• Molecular Mass: 184.5947432
• Monoisotopic Mass: 184.00912071
• SMILES: C1(=O)CCc2c(cc(cc12)F)Cl
• Canonical SMILES: Fc1cc(Cl)c2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H6ClFO/c10-8-4-5(11)3-7-6(8)1-2-9(7)12/h3-4H,1-2H2
• InChIKey: PADRGRWYNJBMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-chloro-6-fluoro-2,3-dihydroinden-1-one
• Synonyms: 4-CHLORO-6-FLUOROINDAN-1-ONE

Database IDs

• CAS Number: 166250-01-7

CALCULATED PROPERTIES

• Acid pKa: 15.451756
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5833025
• LogD (pH = 7.4): 2.5833025
• Log P: 2.5833025
• Molar Refractivity: 44.7469 cm^3
• Polarizability: 16.787336 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%