1-(4-iodophenoxy)propan-2-one

• ChemBase ID: 810696
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: C(C(=O)C)Oc1ccc(cc1)I
• Canonical SMILES: CC(=O)COc1ccc(cc1)I
• InChI: InChI=1S/C9H9IO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
• InChIKey: NMPKKUYZSYZYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenoxy)propan-2-one
• IUPAC Traditional name: 1-(4-iodophenoxy)propan-2-one
• Synonyms: 1-(4-IODOPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 459819-68-2

CALCULATED PROPERTIES

• Acid pKa: 18.274944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5521278
• LogD (pH = 7.4): 2.5521278
• Log P: 2.5521278
• Molar Refractivity: 55.5194 cm^3
• Polarizability: 21.79696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%