4-(TRIFLUOROACETYL)BENZOIC ACID

The Benzoic acid,4-(2,2,2-trifluoroacetyl)-, with the CAS registry number 58808-59-6, is also known as p-(Trifluoroacetyl)benzoic acid. This chemical's molecular formula is C₉H₅F₃O₃ and molecular weight is 218.13. What's more, its systematic name is 4-(Trifluoroacetyl)benzoic acid and it belongs to the product category of Acetylhalide. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxides.

Physical properties of Benzoic acid,4-(2,2,2-trifluoroacetyl)- are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.83; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 43.66 cm³; (15)Molar Volume: 149.8 cm³; (16)Polarizability: 17.31×10^-24 cm³; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.455 g/cm³; (19)Flash Point: 143.4 °C; (20)Enthalpy of Vaporization: 58.56 kJ/mol; (21)Boiling Point: 313.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00021 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2,2-trifluoro-1-p-tolyl-ethanone by heating. This reaction will need reagents sodium dichromate, conc. sulfuric acid and solvent H₂O with the reaction time of 4 hours. The yield is about 38%.

Uses of Benzoic acid,4-(2,2,2-trifluoroacetyl)-: it can be used to produce p-trifluoroacetylbenzoic acid methyl ester at the temperature of 0 °C. It will need solvent diethyl ether with the reaction time of 10 min. The yield is about 67%.

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)C(F)(F)F)C(=O)O
(2)InChI: InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
(3)InChIKey: WLTZCRCZDLLXQP-UHFFFAOYSA-N