2-fluoro-1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 99701
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(c1ccc(cc1)OC)CF
• Canonical SMILES: FCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C9H9FO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
• InChIKey: GEOAUHVMWOIYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-fluoro-1-(4-methoxyphenyl)ethanone
• Synonyms: 4-Methoxyphenacyl fluoride; 2-Fluoro-4'-methoxyacetophenone; 2-Fluoro-4-Methoxyacetophenone

Database IDs

• CAS Number: 74457-86-6
• MDL Number: MFCD01320782
• PubChem SID: 162085958
• PubChem CID: 2737354

CALCULATED PROPERTIES

• Acid pKa: 18.06657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4470658
• LogD (pH = 7.4): 1.4470658
• Log P: 1.4470658
• Molar Refractivity: 42.9341 cm^3
• Polarizability: 16.305002 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%