3-Fluoro-5-(trifluoromethyl)benzoic acid
- CAS NO.：161622-05-5
- Empirical Formula: C8H4F4O2
- Molecular Weight: 208.11
- MDL number: MFCD00061293
- SAFETY DATA SHEET (SDS)
- Update Date: 2026-01-13 11:13:14
What is 3-Fluoro-5-(trifluoromethyl)benzoic acid?
Chemical properties
White powder
Synthesis
Preparation of 3-fluoro-5-(trifluoromethyl)benzoic acid : In 100 ml four necked round bottom flask equipped with mechanical stirrer, thermometer, reflux condenser and an addition funnel, sodium hydroxide (6.35 g) and water (10 ml) was added and stirred for 15 mins at 25-35°C. To this, 3-fluoro-5- (trifluoromethyl)benzonitrile (10 g) was added and heated to 85-90°C. The reaction mass was stirred at 85-90°C for 2 hrs. After completion of reaction, the reaction mass was allowed to cool to 25-35°C. Then, the reaction mass was acidified with aqueous hydrochloric acid and stirred for 30 mins at 25-35°C. The solid formed was filtered, washed with water, suck dried and then dried under vacuum at 50-55°C for 6 hrs to get the title compound. Yield: 8 g.
Properties of 3-Fluoro-5-(trifluoromethyl)benzoic acid
| Melting point: | 104 °C |
| Boiling point: | 239.6±40.0 °C(Predicted) |
| Density | 1.489±0.06 g/cm3(Predicted) |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| solubility | soluble in Methanol |
| form | powder to crystal |
| pka | 3.43±0.10(Predicted) |
| color | White to Light yellow to Light orange |
| InChI | InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14) |
| CAS DataBase Reference | 161622-05-5(CAS DataBase Reference) |
Safety information for 3-Fluoro-5-(trifluoromethyl)benzoic 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. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 3-Fluoro-5-(trifluoromethyl)benzoic acid
| InChIKey | NSGKIIGVPBTOBF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C(F)(F)F)=CC(F)=C1 |
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