METHYL 2-FLUOROBENZOATE

This chemical is called Benzoic acid, 2-fluoro-, methyl ester, and its CAS registry number is 394-35-4. With the molecular formula of C₈H₇FO₂, its product categories are Aromatic Esters; Acids & Esters; Fluorine Compounds; C8 to C9; Carbonyl Compounds; Esters.

Other characteristics of the Benzoic acid, 2-fluoro-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.79; (6)ACD/BCF (pH 7.4): 17.79; (7)ACD/KOC (pH 5.5): 273.23; (8)ACD/KOC (pH 7.4): 273.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 38.01 cm³; (15)Molar Volume: 131.5 cm³; (16)Polarizability: 15.07×10^-24cm³; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 73.4 °C; (20)Enthalpy of Vaporization: 43.7 kJ/mol; (21)Boiling Point: 200.8 °C at 760 mmHg; (22)Vapour Pressure: 0.318 mmHg at 25°C.

Production method of this chemical: The Benzoic acid, 2-fluoro-, methyl ester could be obtained by the reactants of 1-bromo-2-fluoro-benzene and carbon monoxide. This reaction needs the reagents of t-AmOH, NaH, MeOH, and the solvent of tetrahydrofuran. The yield is 3 %. In addition, this reaction should be taken for 8 hours at the temperature of 40°C. The other condition is irradiation.

Uses of this chemical: The 2,2'-difluoro-benzil could be obtained by the reactant of Benzoic acid, 2-fluoro-, methyl ester. This reaction needs the reagent of 0.1 M Bu4NBF₄, and the solvent of dimethylformamide. The yield is 60 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC)c1ccccc1F
2.InChI: InChI=1/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
3.InChIKey: QAFJIJWLEBLXHH-UHFFFAOYAS