Name | Alpha,Alpha,Alpha-Trifluoro-o-toluic acid |
Synonyms | ANTIMONY SODIUM FLUORIDE SODIUM ANTIMONY FLUORIDE 2-(Trifluoromethyl)benzoic 2-(trifluoromethyl)benzoate α,α,α-trifluoro-o-toluic acid à,à,à-trifluoro-o-toluic acid 2-trifluoromethylbenzoic acid SODIUM HEXAFLUOROANTIMONATE(V) o-(Trifluoromethyl)benzoic acid 2-(Trifluoromethyl)benzoic acid Alpha,Alpha,Alpha-Trifluoro-o-toluic acid (2Z)-2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene |
CAS | 433-97-6 |
EINECS | 207-093-9 |
InChI | InChI=1/C4ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1- |
InChIKey | FBRJYBGLCHWYOE-UHFFFAOYSA-N |
Molecular Formula | C8H5F3O2 |
Molar Mass | 190.12 |
Density | 3.375g/mLat 25°C(lit.) |
Melting Point | 107-110°C(lit.) |
Boling Point | 247°C753mm Hg(lit.) |
Flash Point | 247-254°C |
Water Solubility | 4.8g/L(25 ºC) |
Vapor Presure | 507mmHg at 25°C |
Appearance | White solid |
Color | Slightly yellow to yellow-brown |
BRN | 976984 |
pKa | 3.20±0.36(Predicted) |
Storage Condition | Sealed in dry,Room Temperature |
Refractive Index | 1.307 |
MDL | MFCD00002476 |
Physical and Chemical Properties | O-trifluoromethylbenzoic acid is a white solid, m. P. 109-113 °c, B. P. 247 °c/0.1 MPa, poorly soluble in water, readily soluble in organic solvents. |
Risk Codes | R20/22 - Harmful by inhalation and if swallowed. R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R36/37/38 - Irritating to eyes, respiratory system and skin. |
Safety Description | S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S36 - Wear suitable protective clothing. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
UN IDs | UN 1549 6.1/PG 3 |
WGK Germany | 2 |
FLUKA BRAND F CODES | 1-10 |
HS Code | 29163990 |
Hazard Class | IRRITANT |
NIST chemical information | Information provided by: webbook.nist.gov (external link) |
EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
uses | trifluoromethylbenzoic acid compound is a chemical intermediate of medicine and pesticide, which is widely used in medicine, pesticide and other fields. 2-Trifluoromethylbenzoic acid is used in the synthesis of a new broad-spectrum fungicide, flupiramide. The chemical name of the fungicide is: N-{2-[3-chloro -5-(trifluoromethyl) -2-pyridine] ethyl} -2-(trifluoromethyl) benzamide, which can be used for disease control of grapes, pears and stone fruits, vegetables, and field crops. O-trifluoromethylbenzoic acid is an intermediate of the fungicide fluoramide. |
Preparation | In a 5L stainless steel high-pressure reaction kettle equipped with a mixer and a thermometer, the temperature is reduced to below 5°C, and hydrogen fluoride and 2-trichloromethyldichlorobenzyl are added in sequence, and the mass ratio of the two is 0.2: 1, and then the catalyst perfluorooctane sulfonyl fluoride is added, and the mass ratio of 2-trichloromethyldichlorobenzyl to the catalyst is 1: 0.001, raise the temperature to 80~90 ℃, control the reaction pressure to 2.5-2.8MPa, and react for 4 hours. Sampling, GC detection, the intermediate product 2-difluoro-chloromethyl dichlorobenzyl content is 0.3%. At the end of the reaction, purge with nitrogen to remove excess hydrogen fluoride, and neutralize with potassium carbonate aqueous solution to pH = 6~7. Stand still, separate the product 2-trifluoromethyldichlorobenzyl, the content is 96.6%, the yield is 94.1%. The fluorination reaction product 2-trifluoromethyldichlorobenzyl reacts with nitric acid, and after acidic hydrolysis and oxidation reaction, the target compound 2-trifluoromethylbenzoic acid is obtained. |
production method | the preparation method is to add 2-chloro-trifluoromethylbenzene to the solvent tetrahydrofuran, then add metal magnesium at 55~60 ℃, add it in batches to cause Grignard reaction, and then add dry ice (carbon dioxide) in ether to stir and react to obtain the finished product. |