1-(5-fluoro-2-iodophenyl)ethan-1-one

• ChemBase ID: 180558
• Molecular Formular: C8H6FIO
• Molecular Mass: 264.0355132
• Monoisotopic Mass: 263.94474103
• SMILES: C(=O)(C)c1c(ccc(c1)F)I
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)I
• InChI: InChI=1S/C8H6FIO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• InChIKey: NRLSRIONJVBZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-iodophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-iodophenyl)ethanone
• Synonyms: 1-(5-Fluoro-2-iodophenyl)ethanone; 5'-Fluoro-2'-iodoacetophenone

Database IDs

• CAS Number: 914225-70-0
• PubChem SID: 164236468
• PubChem CID: 29934881

CALCULATED PROPERTIES

• Acid pKa: 15.47449
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6025398
• LogD (pH = 7.4): 2.6025398
• Log P: 2.6025398
• Molar Refractivity: 50.0397 cm^3
• Polarizability: 19.085249 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%