6-chloro-5-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 814508
• Molecular Formular: C9H6ClFO
• Molecular Mass: 184.5947432
• Monoisotopic Mass: 184.00912071
• SMILES: C1C(=O)c2cc(c(cc2C1)F)Cl
• Canonical SMILES: O=C1CCc2c1cc(Cl)c(c2)F
• InChI: InChI=1S/C9H6ClFO/c10-7-4-6-5(3-8(7)11)1-2-9(6)12/h3-4H,1-2H2
• InChIKey: KSPREBGZJITQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-chloro-5-fluoro-2,3-dihydroinden-1-one
• Synonyms: 6-chloro-5-fluoro-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 881189-75-9

CALCULATED PROPERTIES

• Acid pKa: 15.920101
• 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: 16.8058 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%