Ethyl 4-(trifluoromethyl)benzoate

The Ethyl 4-(trifluoromethyl)benzoate, with the CAS registry number 583-02-8, is also known as Benzoic acid, 4-(trifluoromethyl)-, ethyl ester. Its EINECS registry number is 209-486-0. This chemical's molecular formula is C₁₀H₉F₃O₂ and molecular weight is 218.17. What's more, its systematic name is Ethyl 4-(trifluoromethyl)benzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about this chemical are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 379.95; (6)ACD/BCF (pH 7.4): 379.95; (7)ACD/KOC (pH 5.5): 2444.42; (8)ACD/KOC (pH 7.4): 2444.42; (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^-24 cm³; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 77.8 °C; (20)Enthalpy of Vaporization: 46.81 kJ/mol; (21)Boiling Point: 231.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0623 mmHg at 25 °C.

Preparation of Ethyl 4-(trifluoromethyl)benzoate: this chemical is prepared by reaction of 4-Trifluoromethyl-benzoic acid with Ethanol by heating. The reaction needs reagent H₂SO₄ and solvent CH₂Cl₂. The reaction time is 15 hours. The yield is about 57 %.

Uses of Ethyl 4-(trifluoromethyl)benzoate: it is used to produce other chemicals. For example, it is used to produce 4-Trifluoromethyl-benzyl alcohol. The reaction needs reagent LiAlH₄. The yield is about 96 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1ccc(C(=O)OCC)cc1
(2) InChI: InChI=1/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
(3) InChIKey: ZQDADDSPMCHZPX-UHFFFAOYAI