2,4,6-Trifluorobenzoic acid
- CAS NO.:28314-80-9
- Empirical Formula: C7H3F3O2
- Molecular Weight: 176.09
- MDL number: MFCD00042398
- EINECS: 220-603-4
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-11-16 09:10:19
What is 2,4,6-Trifluorobenzoic acid?
Chemical properties
white to light yellow crystal powder
The Uses of 2,4,6-Trifluorobenzoic acid
2,4,6-Trifluorobenzoic Acid is used in preparation of Difluorophenol.
What are the applications of Application
The 2,4,6-Trifluorobenzoic acid is crucial and an important raw material for preparing the photosensitizers, medicines and pesticides, and also finds applications in pharmaceutical and agrochemical industries.
General Description
2,4,6-Trifluorobenzoic acid is a fluorobenzoic acid. Crystal structure of 2,4,6-trifluorobenzoic acid has been studied.
Synthesis
Add 90 grams of 2,4,6-trifluoro-3,5-dichlorobenzoic acid, 540 grams of water, 33 grams of magnesium oxide, and 0.9 grams of 10% wet palladium-carbon to a 1-liter pressure-resistant reactor. Replace the gas with nitrogen 3 times, and then replace the gas with hydrogen 5 times. Use hydrogen to control the internal pressure of the kettle to 0.8-0.9 MPa, turn on the stirring, increase the temperature to 80-85°C for 10 hours, and stop the reaction. The reaction system is lowered to room temperature, the pressure in the kettle is removed, the reaction liquid is filtered, and the filtrate is adjusted to pH 1-2 with 20% hydrobromic acid solution, filtered, and the filter cake is rinsed and dried to obtain 2,4,6-Trifluorobenzoic acid 62.95 grams, the yield is 97.3%, and the purity is 99.1%.
Structure and conformation
In the title compound, C7H3F3O2, the C—C—C angles in the ring are greater than 120° for F-bonded C atoms [123.69 (13), 123.88 (12) and 123.66 (12)°]. In the crystal, inter-molecular O—H—O hydrogen bonds between carboxyl groups give rise to the formation of a centrosymmetric dimer, while dispersive F—O contacts [2.8849 (16) Å] connect the dimers into infinite strands along the a axis.
Properties of 2,4,6-Trifluorobenzoic acid
Melting point: | 142-145 °C (lit.) |
Boiling point: | 218.2±35.0 °C(Predicted) |
Density | 1.4362 (estimate) |
storage temp. | Sealed in dry,Room Temperature |
solubility | soluble in Methanol |
form | powder to crystal |
pka | 2.28±0.10(Predicted) |
color | White to Light yellow |
BRN | 1958300 |
CAS DataBase Reference | 28314-80-9(CAS DataBase Reference) |
Safety information for 2,4,6-Trifluorobenzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 2,4,6-Trifluorobenzoic acid
InChIKey | SJZATRRXUILGHH-UHFFFAOYSA-N |
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