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

• ChemBase ID: 94463
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: O=C(c1cc(ccc1)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccc(c1)F
• InChI: InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
• InChIKey: MLABEWHVTXMKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3-fluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(3-Fluoro-phenyl)-3-oxopropanoate; Ethyl 3-(3-fluorophenyl)-3-oxopropanoate; (m-Fluorobenzoyl)acetic acid ethyl ester; 3-(3-Fluorophenyl)-3-oxo-propionic acid ethyl ester; 3-(3-Fluorophenyl)-3-oxopropanoic acid ethyl ester; Ethyl 2-3-fluorobenzoylacetate; Ethyl 3-fluoro-β-oxobenzenepropanoate; Ethyl m-fluorobenzoyl acetate; Ethyl (3-fluorobenzoyl)acetate; (3-氟苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 33166-77-7
• MDL Number: MFCD03424809
• PubChem SID: 24879807; 162081117
• PubChem CID: 2063904

CALCULATED PROPERTIES

• Acid pKa: 10.375
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0685198
• LogD (pH = 7.4): 2.0680664
• Log P: 2.0685258
• Molar Refractivity: 52.539 cm^3
• Polarizability: 20.081057 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262-263 °C(lit.)
• Density: 1.166 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5172(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: FC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559237

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of biologically active molecules1,2,3