ETHYL PENTAFLUOROBENZOATE

The Benzoic acid, 2, 3, 4, 5, 6-pentafluoro-, ethyl ester, with the CAS registry number 4522-93-4, is also known as Benzoic acid, pentafluoro-, ethyl ester. It belongs to the product categories of Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. And its EINECS registry number is 224-854-0. This chemical's molecular formula is C₉H₅F₅O₂ and molecular weight is 240.13. What's more, its IUPAC name is Ethyl 2, 3, 4, 5, 6-pentafluorobenzoate. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be kept away from light.

Physical properties about Benzoic acid, 2, 3, 4, 5, 6-pentafluoro-, ethyl ester are: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 71.62; (6)ACD/BCF (pH 7.4): 71.62; (7)ACD/KOC (pH 5.5): 740.4; (8)ACD/KOC (pH 7.4): 740.4; (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: 1.43; (14)Molar Refractivity: 42.62 cm³; (15)Molar Volume: 164.8 cm³; (16)Polarizability: 16.89×10^-24 cm³; (17)Surface Tension: 30.5 dyne/cm; (18)Density: 1.456 g/cm³; (19)Flash Point: 99.2 °C; (20)Enthalpy of Vaporization: 47.78 kJ/mol; (21)Boiling Point: 240.9 °C at 760 mmHg; (22)Vapour Pressure: 0.037 mmHg at 25 °C.

Preparation of Benzoic acid, 2, 3, 4, 5, 6-pentafluoro-, ethyl ester: this chemical is prepared by reaction of Pentafluoro-benzonitrile with Ethanol by heating. The reaction needs reagent cc. Sulfuric acid and solvent H₂O. The reaction time is 40 hours. The yield is about 59 %.

Uses of Benzoic acid, 2, 3, 4, 5, 6-pentafluoro-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 4-Ethoxycarbonyltetrafluorophenol. The reaction needs reagent NaNO₂ and solvent Dimethylsulfoxide. The reaction time is 1 hour with reaction temperature of 50 °C. The yield is about 80 %.

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. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, you should 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: Fc1c(c(F)c(F)c(F)c1F)C(=O)OCC
(2) InChI: InChI=1/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3
(3) InChIKey: DFUDMSIRGGTHGI-UHFFFAOYAJ