2,4,5-TRIFLUOROPHENYL ACETIC ACID
2,4,5-TRIFLUOROPHENYL ACETIC ACID
CAS: 209995-38-0
Molecular Formula: C8H5F3O2
2,4,5-TRIFLUOROPHENYL ACETIC ACID - Names and Identifiers
| Name | 2,4,5-TRIFLUOROPHENYL ACETIC ACID |
| Synonyms | RARECHEM AL BO 0510 trifluorophenylacetic acid 2,4,5-trifluoropheylacetic acid 2,4,5-TRIFLUOROPHENYLACETIC ACID 2,4,5-Trifluorophenylacetic acid 2,4,5-TRIFLUOROPHENYL ACETIC ACID 2,4,5-trifluoro phenyl acetic acid Benzeneaceticacid,2,4,5-trifluoro- (2,4,5-trifluorophenyl)acetic acid Benzeneacetic acid, 2,4,5-trifluoro- 2-(2,4,5-trifluorophenyl)acetic acid 2,4,5-trifluoromethyl phenyl acetic acid 2-(3,4-difluorophenyl)-2-fluoroacetic acid Two, four, five, three fluorine benzene acetic acid |
| CAS | 209995-38-0 |
| EINECS | 466-070-3 |
| InChI | InChI=1/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13) |
| InChIKey | YSQLGGQUQDTBSL-UHFFFAOYSA-N |
2,4,5-TRIFLUOROPHENYL ACETIC ACID - Physico-chemical Properties
| Molecular Formula | C8H5F3O2 |
| Molar Mass | 190.12 |
| Density | 1.468±0.06 g/cm3(Predicted) |
| Melting Point | 121-125 °C |
| Boling Point | 255.0±35.0 °C(Predicted) |
| Flash Point | 108°C |
| Solubility | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Vapor Presure | 0.00866mmHg at 25°C |
| Appearance | Crystallization |
| Color | White to Off-White |
| pKa | 3.78±0.10(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.488 |
| MDL | MFCD00082479 |
2,4,5-TRIFLUOROPHENYL ACETIC ACID - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R37/38 - Irritating to respiratory system and skin. R41 - Risk of serious damage to eyes |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S39 - Wear eye / face protection. |
| WGK Germany | 3 |
| HS Code | 29163990 |
| Hazard Class | IRRITANT |
2,4,5-TRIFLUOROPHENYL ACETIC ACID - Reference Information
| Application | 2,4, 5-trifluorophenylacetic acid is a white solid used to synthesize new drug sitagliptin intermediates for the treatment of type II diabetes. sitagliptin is the first DPP-IV inhibitor newly listed by Merck. It has good curative effect, small side effects, good safety and tolerance in the treatment of type II diabetes, and has broad market prospects. |
| preparation | step 1: preparation of 2,4,5-trifluorobenzyl magnesium chloride in a 250mL three-neck bottle, 120mL of tetrahydrofuran and magnesium chips (7.2g,0.45mol) are sequentially added under nitrogen protection at room temperature, and 1,2-dibromoethane (0.56g,0.003mol) When the temperature rises to 30 ℃, 2,4,5-trifluorobenzyl chloride (9g,0.05mol) is slowly added dropwise after the temperature rises to 60 ℃, 2,4,5-trifluorobenzyl chloride (45g,0.25mol) is continuously added dropwise to keep the solution slightly boiling, reflux reaction for 5-6h after dropwise addition is completed, and 2,4 is prepared after magnesium chips basically disappear, 5-Trifluorobenzyl magnesium chloride. Step 2: Preparation of 2,4, 5-trifluorophenylacetic acid Under the protection of nitrogen, 10g × 3 solid dry ice was added to the reaction solution containing 61g of 2,4, 5-trifluorobenzyl magnesium chloride obtained in Example 1 in batches, once every 3 hours, and the reaction temperature was controlled at 0-15°C. After the dry ice is completely added, the temperature is controlled at 0 ℃-28 ℃ for 3-4h, then the reaction solution is slowly added dropwise into the 2mol/L HCl solution of the ice-water mixture, the water phase is extracted with 30g × 3 ethyl acetate, the combined organic layer is washed with saturated salt water for 40g × 2, the organic phase is dried with anhydrous sodium sulfate, filtered, and the liquid is evaporated to obtain 2,4,5-trifluorophenylacetic acid crude 54g. The crude 2,4, 5-trifluorophenylacetic acid was recrystallized with 140mL of anhydrous methanol to obtain 50.7g of 2,4, 5-trifluorophenylacetic acid. |
Last Update：2024-04-09 19:05:10
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