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4-(Trifluoromethoxy)benzoic acid

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Name

4-(Trifluoromethoxy)benzoic acid

EINECS 206-352-3
CAS No. 330-12-1 Density 1.448 g/cm3
PSA 46.53000 LogP 2.28340
Solubility N/A Melting Point 150-154 °C(lit.)
Formula C8H5F3O3 Boiling Point 230.207 °C at 760 mmHg
Molecular Weight 206.121 Flash Point 93.026 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 330-12-1 (4-(Trifluoromethoxy)benzoic acid) Hazard Symbols IrritantXi
Synonyms

p-Anisic acid, α,α,α-trifluoro- (6CI,7CI,8CI);p-(Trifluoromethoxy)benzoic acid;

Article Data 21

4-(Trifluoromethoxy)benzoic acid Specification

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%.

4-(Trifluoromethoxy)benzoic acid can be prepared by carbon dioxide and 1-bromo-4-(trifluoromethoxy)benzene at the temperature of -78°C

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%.

4-(Trifluoromethoxy)benzoic acid can be used to produce N1-(4-tert-butylbenzoyl)-N2-(4-trifluoromethoxybenzoyl)-1,2-benzenediamine

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

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