METHYL 4-FLUOROBENZOYLACETATE

The Methyl 4-fluorobenzoylacetate, with the CAS registry number 63131-29-3, is also known as Methyl p-fluorobenzoylacetate. It belongs to the product categories of Acids and Derivatives; Carbonyl Compounds; Acetics acid and esters; API intermediates. Its EINECS registry number is 263-889-6. This chemical's molecular formula is C₁₀H₉FO₃ and molecular weight is 196.17. Its IUPAC name is called methyl 3-(4-fluorophenyl)-3-oxopropanoate. This chemical is clear yellow liquid.

Physical properties of Methyl 4-fluorobenzoylacetate: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.841; (4)ACD/LogD (pH 7.4): 1.839; (5)ACD/BCF (pH 5.5): 14.75; (6)ACD/BCF (pH 7.4): 14.693; (7)ACD/KOC (pH 5.5): 238.915; (8)ACD/KOC (pH 7.4): 237.985; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.497; (13)Molar Refractivity: 47.315 cm³; (14)Molar Volume: 161.669 cm³; (15)Surface Tension: 38.95 dyne/cm; (16)Density: 1.213 g/cm³; (17)Flash Point: 109.818 °C; (18)Enthalpy of Vaporization: 50.137 kJ/mol; (19)Boiling Point: 263.536 °C at 760 mmHg; (20)Vapour Pressure: 0.01 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(4-fluoro-phenyl)-ethanone and carbonic acid dimethyl ester. This reaction will need reagent NaH and solvent tetrahydrofuran. The reaction time is 4 hours by heating. The yield is about 96%.

Uses of Methyl 4-fluorobenzoylacetate: it can be used to produce 2-(4-fluoro-benzoyl)-3-phenyl-acrylic acid methyl ester by heating. This reaction will need reagent piperidine, acetic acid and solvent toluene with reaction time of 4 hours. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Besides, you must avoid contacting it with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CC(=O)C1=CC=C(C=C1)F
(2)InChI: InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
(3)InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N