3-(Trifluoromethyl)benzoic acid
Synonym(s):α,α,α-Trifluoro-m-toluic acid;3-Carboxybenzotrifluoride
- CAS NO.：454-92-2
- Empirical Formula: C8H5F3O2
- Molecular Weight: 190.12
- MDL number: MFCD00002519
- EINECS: 207-230-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-08-06 16:32:36
What is 3-(Trifluoromethyl)benzoic acid?
Chemical properties
White to light yellow crystal powde
Definition
ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.
General Description
pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.
Properties of 3-(Trifluoromethyl)benzoic acid
| Melting point: | 104-106 °C(lit.) |
| Boiling point: | 238.5 °C775 mm Hg(lit.) |
| Density | 1.3173 (estimate) |
| Flash point: | 237-240°C |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| form | powder to crystal |
| pka | 3.77±0.10(Predicted) |
| color | White |
| BRN | 2049239 |
| CAS DataBase Reference | 454-92-2(CAS DataBase Reference) |
| NIST Chemistry Reference | 3-(Trifluoromethyl)benzoic acid(454-92-2) |
| EPA Substance Registry System | Benzoic acid, 3-(trifluoromethyl)- (454-92-2) |
Safety information for 3-(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. 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 3-(Trifluoromethyl)benzoic acid
| InChIKey | FQXQBFUUVCDIRK-UHFFFAOYSA-N |
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product: 454-92-2 3-(Trifluoromethyl)benzoic acid, 98% 99%
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