2,3,6-TRIFLUOROBENZOIC ACID

The 2,3,6-Trifluorobenzoic acid, with the CAS registry number 2358-29-4, is also known as Benzoic acid, 2,3,6-trifluoro-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Miscellaneous; C7; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C₇H₃F₃O₂ and molecular weight is 176.09273. Its IUPAC name is called 2,3,6-trifluorobenzoic acid. The product should be sealed and stored in cool and dry place. What's more, it can be used as intermediates of pharmaceutical, pesticide and LCD materials.

Physical properties of 2,3,6-Trifluorobenzoic acid: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): -0.89; (3)ACD/LogD (pH 7.4): -1.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.49; (12)Molar Refractivity: 33.16 cm³; (13)Molar Volume: 114.5 cm³; (14)Surface Tension: 41.4 dyne/cm; (15)Density: 1.536 g/cm³; (16)Flash Point: 95 °C; (17)Enthalpy of Vaporization: 49.7 kJ/mol; (18)Boiling Point: 233.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0308 mmHg at 25°C.

Uses of 2,3,6-Trifluorobenzoic acid: it can be used to produce N-(4,6-dimethyl-pyridin-2-yl)-2,3,6-trifluoro-benzamide at temperature of 20 °C. This reaction will need reagents triethylamine, phenyl dichlorophosphate and solvent 1,2-dichloro-ethane with reaction time of 24 hours. The yield is about 69%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1F)C(=O)O)F)F
(2)InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
(3)InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N