ethyl 3-(2-fluorophenyl)-3-oxopropanoate

• ChemBase ID: 145052
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: CCOC(=O)CC(=O)c1ccccc1F
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1F
• InChI: InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
• InChIKey: YMUNUVJSNWUWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-fluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl (2-fluorobenzoyl)acetate; (2-氟苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 1479-24-9
• MDL Number: MFCD00000321
• PubChem SID: 24853480; 162239262
• PubChem CID: 296342

CALCULATED PROPERTIES

• Acid pKa: 9.889273
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.068508
• LogD (pH = 7.4): 2.0671213
• Log P: 2.0685258
• Molar Refractivity: 52.539 cm^3
• Polarizability: 20.082457 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.164 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: technical grade
• Linear Formula: FC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 225134

Packaging
1, 10 g in glass bottle