2-(4-fluorophenyl)-2-oxoethyl acetate

• ChemBase ID: 43078
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: C(=O)(c1ccc(cc1)F)COC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)F)COC(=O)C
• InChI: InChI=1S/C10H9FO3/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: NWWVLMFYYZBSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-Fluorophenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 366-78-9
• MDL Number: MFCD09152727
• PubChem SID: 162047841
• PubChem CID: 12523589

CALCULATED PROPERTIES

• Acid pKa: 13.773775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2974726
• LogD (pH = 7.4): 1.2974725
• Log P: 1.2974726
• Molar Refractivity: 47.5309 cm^3
• Polarizability: 18.256798 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%