2,4-Bis(trifluoromethyl)benzoic acid

The Benzoic acid,2,4-bis(trifluoromethyl)-, with the CAS registry number 32890-87-2, is also known as 2,4-Bis(trifluoromethyl)benzoicacid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; C9; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C₉H₄F₆O₂ and molecular weight is 258.1173. What's more, its systematic name and its IUPAC name are the same which is called 2,4-Bis(trifluoromethyl)benzoic acid. Additionally, it should be preserved hermetically and put in a cool, dry place. It's white to light yellow crystal powder.

Physical properties about Benzoic acid,2,4-bis(trifluoromethyl)-: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 2.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.2; (8)ACD/KOC (pH 7.4): 4.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 43.14 cm³; (15)Molar Volume: 168.9 cm³; (16)Surface Tension: 26.6 dyne/cm; (17)Density: 1.527 g/cm³; (18)Flash Point: 86.3 °C; (19)Enthalpy of Vaporization: 48.14 kJ/mol; (20)Boiling Point: 219 °C at 760 mmHg; (21)Vapour Pressure: 0.0707 mmHg at 25 °C; (22)Melting point: 109-111 °C.

Preparation of Benzoic acid,2,4-bis(trifluoromethyl)-: It can be obtained by 1,3-Bis-trifluoromethyl-benzene and 2,4-Bis-(trifluormethyl)-benzoesaeure. The reaction occurs with reagent Lithium 2,2,6,6-tetramethylpiperidine and solvent Tetrahydrofuran at temperature of -75°C for 2 hours. The yield is 94%.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(ccc1C(=O)O)C(F)(F)F
(2) InChI: InChI=1/C9H4F6O2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H,16,17)
(3) InChIKey: JTOIZLCQNWWDCN-UHFFFAOYAC