4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID

This chemical is called Benzoic acid, 4-fluoro-2-(trifluoromethyl)-, and its CAS registry number is 141179-72-8. With the molecular formula of C₈H₄F₄O₂, its product categories are Fluorobenzene; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; C8; Carbonyl Compounds. In addition, this chemical should be sealed in the cool and dry plcace, away from oxides.

Other characteristics of the Benzoic acid, 4-fluoro-2-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.76; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 38.15 cm³; (14)Molar Volume: 139.6 cm³; (15)Polarizability: 15.12×10^-24cm³; (16)Surface Tension: 32.5 dyne/cm; (17)Density: 1.489 g/cm³; (18)Flash Point: 98.3 °C; (19)Enthalpy of Vaporization: 50.29 kJ/mol; (20)Boiling Point: 239 °C at 760 mmHg; (21)Vapour Pressure: 0.0224 mmHg at 25°C.

Uses of this chemical: The Benzoic acid, 4-fluoro-2-(trifluoromethyl)- could react with dimethyldisulfane, and obtain the 4-fluoro-6-methylsulfanyl-2-trifluoromethylbenzoic acid and 4-fluoro-5-methylsulfanyl-2-trifluoromethylbenzoic acid. This reaction needs the reagent of s-BuLi, TMEDA, and the solvent of tetrahydrofuran. The yield is 29 %.

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(O)c1c(cc(F)cc1)C(F)(F)F
2.InChI: InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
3.InChIKey: JUHPDXOIGLHXTC-UHFFFAOYAG