4-(Trifluoromethoxy)benzoic acid

The 4-(Trifluoromethoxy)benzoic acid, with the CAS registry number 330-12-1, is also known as p-(Trifluoromethoxy)benzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C8; Carbonyl Compounds; Carboxylic Acids; Benzoic acid series. Its EINECS number is 206-352-3. This chemical's molecular formula is C₈H₅F₃O₃ and molecular weight is 206.12. What's more, its systematic name is 4-(Trifluoromethoxy)benzoic acid.

Physical properties of 4-(Trifluoromethoxy)benzoic acid are: (1)ACD/LogP: 2.819; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1.85; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.46; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 40.318 cm³; (15)Molar Volume: 142.357 cm³; (16)Polarizability: 15.983×10^-24cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.448 g/cm³; (19)Flash Point: 93.026 °C; (20)Enthalpy of Vaporization: 49.339 kJ/mol; (21)Boiling Point: 230.207 °C at 760 mmHg; (22)Vapour Pressure: 0.04 mmHg at 25°C.

Preparation: this chemical can be prepared by carbon dioxide and 1-bromo-4-(trifluoromethoxy)benzene at the temperature of -78°C. This reaction will need reagent butyllithium and solvents diethyl ether, hexane with the reaction time of 45 min. The yield is about 96%.

Uses of 4-(Trifluoromethoxy)benzoic acid: it can be used to produce N¹-(4-tert-butylbenzoyl)-N²-(4-trifluoromethoxybenzoyl)-1,2-benzenediamine. It will need reagent 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride and solvent dimethylformamide with the reaction time of 12 hours. The yield is about 64%.

When you are using this chemical, please be cautious about it as the following:
This chemical 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(cc1)C(=O)O
(2)Std. InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
(3)Std. InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N