ETHYL 3-FLUOROBENZOATE

This chemical is called Benzoic acid, 3-fluoro-, ethyl ester, and its systematic name is ethyl 3-fluorobenzoate. With the molecular formula of C₉H₉FO₂, its product categories are Benzoic Acid; Acids & Esters; Fluorine Compounds; C8 to C9; Carbonyl Compounds; Esters. The CAS registry number of this chemical is 451-02-5. In addition, this chemical should be sealed in the cool and dry place, away from oxides. It's used as intermediates of pharmaceutical pesticides, liquid crystal materials.

Other characteristics of the Benzoic acid, 3-fluoro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 108.35; (6)ACD/BCF (pH 7.4): 108.35; (7)ACD/KOC (pH 5.5): 995.7; (8)ACD/KOC (pH 7.4): 995.7; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 42.65 cm³; (15)Molar Volume: 148 cm³; (16)Polarizability: 16.9×10^-24cm³; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 1.135 g/cm³; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 44.26 kJ/mol; (21)Boiling Point: 206.4 °C at 760 mmHg; (22)Vapour Pressure: 0.238 mmHg at 25°C.

Uses of this chemical: The Benzoic acid, 3-fluoro-, ethyl ester could react with Trimethylsilyl-methylmagnesium-bromid, and obtain the [2-(3-fluoro-phenyl)-allyl]-trimethyl-silane. This reaction needs the reagent of CeCl₃, and the solvent of tetrahydrofuran. The yield is 73 %. In addition, this reaction should be taken for 2 hours at the temperature of -70 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1cc(F)ccc1
2.InChI: InChI=1/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
3.InChIKey: SMMIKBXLEWTSJD-UHFFFAOYAZ