2,3-Difluorobenzoic acid CAS 4519-39-5
2,3-Difluorobenzoic acid Basic information
| Product Name: | 2,3-Difluorobenzoic acid |
| Synonyms: | 2,3-DIFLUOROBENZOIC ACID;CHEMPACIFIC 39931;BUTTPARK 45\01-40;TIMTEC-BB SBB006679;RARECHEM AL BO 0251;2,3-Difluorobenzoic;2,3-Difluorobenzoic acid 98%;2,3-DIFLUOROBENZONIC ACID |
| CAS: | 4519-39-5 |
| MF: | C7H4F2O2 |
| MW: | 158.1 |
| EINECS: | |
| Product Categories: | Pyrroles;C7;Carbonyl Compounds;Carboxylic Acids;Fluorobenzene;Miscellaneous;Fluorine series;Benzoic acid;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Aromatic compound;Fluorin-contained Benzoic acid series;john's |
| Mol File: | 4519-39-5.mol |
2,3-Difluorobenzoic acid Chemical Properties
| Melting point | 163-165 °C (lit.) |
| Boiling point | 248.1±20.0 °C(Predicted) |
| density | 1.3486 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| pka | 2.93±0.10(Predicted) |
| form | powder to crystal |
| color | White to Almost white |
| Water Solubility | slightly soluble |
| BRN | 2640781 |
| InChI | InChI=1S/C7H4F2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
| InChIKey | JLZVIWSFUPLSOR-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(F)=C1F |
| CAS DataBase Reference | 4519-39-5(CAS DataBase Reference) |
| EPA Substance Registry System | Benzoic acid, 2,3-difluoro- (4519-39-5) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36/37/38-37/38-36 |
| Safety Statements | 26-37/39 |
| WGK Germany | 3 |
| TSCA | TSCA listed |
| HazardClass | IRRITANT |
| HS Code | 29163990 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
| Chemical Properties | white to off-white powder |
| Uses | 2,3-Difluorobenzoic acid has been used as a tracer for determining the extent of recovery of materials injected into oil wells. |
| General Description | 2,3-Difluorobenzoic acid forms dimers that are stabilized by hydrogen bonds. It is used in pharmaceuticals, pesticides, and liquid crystal material intermediates. |
| Synthesis | 124-38-9 126163-64-2 4519-39-5 Carbon dioxide gas was passed into a reaction solution containing lithium 2,3-difluorobenzene (CAS:126163-64-2) at a temperature of -65 to -60 °C, ensuring that the molar ratio of carbon dioxide to lithium 2,3-difluorobenzene was 1.5:1. The reaction was maintained at this temperature for 4 hours. Upon completion of the reaction, water was added for hydrolysis at a mass ratio of water to reaction solution of 1.5:1 and the hydrolysis temperature was controlled at 15-20 °C. Subsequently, the organic solvent was removed by heating distillation and the reaction mixture was concentrated. The temperature was adjusted to 20-22 °C and the reaction mixture was acidified with a 10% hydrochloric acid solution with a molar ratio of hydrochloric acid to lithium 2,3-difluorobenzene of 2:1. After acidification, the reaction was kept for 3 hours. The reaction mixture was cooled to 0°C and the crystals formed were collected by diafiltration. The crystals were washed with a buffer solution of pH=2 and subsequently dried to give 2,3-difluorobenzoic acid. The purity of the final product was 99.5% and the yield was 90%. |
| References | [1] Patent: CN108658759, 2018, A. Location in patent: Paragraph 0032; 0037 |
2,3-Difluorobenzoic acid Preparation Products And Raw materials
| Raw materials | Carbon dioxide-->Lithium, (2,3-difluorophenyl)- |
| Preparation Products | 2,3-Difluorophenol-->2-(2,3-DIFLUORO-PHENYL)-1H-IMIDAZO[4,5-C]PYRIDINE |
