ETHYL 3-(TRIFLUOROMETHYL)BENZOATE

The Benzoic acid,3-(trifluoromethyl)-, ethyl ester, with the CAS registry number 76783-59-0, has the systematic name and IUPAC name of ethyl 3-(trifluoromethyl)benzoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C₁₀H₉F₃O₂.

The characteristics of Benzoic acid,3-(trifluoromethyl)-, ethyl ester are as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 441.66; (6)ACD/BCF (pH 7.4): 441.66; (7)ACD/KOC (pH 5.5): 2722.45; (8)ACD/KOC (pH 7.4): 2722.45; (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: 1.449; (14)Molar Refractivity: 47.63 cm³; (15)Molar Volume: 177.3 cm³; (16)Polarizability: 18.88×10^-24cm³; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 75.3 °C; (20)Enthalpy of Vaporization: 46.51 kJ/mol; (21)Boiling Point: 228.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0732 mmHg at 25°C.

Preparation of Benzoic acid,3-(trifluoromethyl)-, ethyl ester: This chemical can be prepared by ethanol, carbon monoξde and 1-iodo-3-trifluoromethyl-benzene. The reaction will need reagent molecular sieves 4A, catalyst (Ph₃P)PdCl₂, and the menstruum tetrahydrofuran. The reaction time is 24 hours with temperature of 100°C and pressure of 22800.004Pa, and the yield is about 84%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)OCC)c1
(2)InChI: InChI=1/C10H9F3O2/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
(3)InChIKey: MHNBTKIAHHECCQ-UHFFFAOYAF