Introduction：Basic information about 3-Chloro-4-fluorobenzoic acid CAS 403-16-7, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3-Chloro-4-fluorobenzoic acid Basic information
| Product Name: | 3-Chloro-4-fluorobenzoic acid |
| Synonyms: | 1-chloro-3-fluorobezene;3-Chloro-4-fluorobenzoic acid 98%;3-Chloro-4-fluorobenzoicacid98%;3-chloro-4-fluorobenzioc acid;3-Chloro-4-fluorobenzoic Acid, 97+%;3-Chloro-4-fluorobenzoic acid,95%;3-CHLORO-4-FLUOROBENZOIC ACID;4-FLUORO-3-CHLOROBENZOIC ACID |
| CAS: | 403-16-7 |
| MF: | C7H4ClFO2 |
| MW: | 174.56 |
| EINECS: | 609-818-8 |
| Product Categories: | FINE Chemical & INTERMEDIATES;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid;Fluorobenzene;Miscellaneous;Acids & Esters;Chlorine Compounds;Fluorine Compounds;C7;Carbonyl Compounds;Carboxylic Acids |
| Mol File: | 403-16-7.mol |
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3-Chloro-4-fluorobenzoic acid Chemical Properties
| Melting point | 133-135 °C(lit.) |
| Boiling point | 92°C/22mm |
| density | 1.4016 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| pka | 3.77±0.10(Predicted) |
| form | powder to crystal |
| color | White to Light yellow to Light orange |
| BRN | 2574799 |
| InChI | InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11) |
| InChIKey | PKTSBFXIHLYGEY-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C(Cl)=C1 |
| CAS DataBase Reference | 403-16-7(CAS DataBase Reference) |
| EPA Substance Registry System | Benzoic acid, 3-chloro-4-fluoro- (403-16-7) |
Safety Information
| Hazard Codes | Xi,Xn |
| Risk Statements | 36/37/38-20/21/22 |
| Safety Statements | 37/39-26-36-24/25 |
| WGK Germany | 3 |
| TSCA | TSCA listed |
| HazardClass | IRRITANT |
| HS Code | 29163990 |
3-Chloro-4-fluorobenzoic acid Usage And Synthesis
| Chemical Properties | white to light yellow crystal powder |
| Uses | 3-Chloro-4-fluorobenzoic Acid is a useful research chemical compound used as a reactant in the structure-activity relationship study on substituted 1-Benzyl-5-phenyltetrazole P2X7 Antagonists. |
| Synthesis | 65055-17-6 403-16-7 General procedure for the synthesis of 3-chloro-4-fluorobenzoic acid from 3-chloro-4-fluorobenzoyl chloride: 2 g of 3-chloro-4-fluorobenzoyl chloride (99.6% purity, GC [a/a]) was mixed with 4 g of 50% sodium hydroxide solution and 20 g of water, and the reaction was carried out at 60 °C with cautious hydrolysis. After completion of the reaction, the reaction solution was continued to be stirred at room temperature for 2 hours. Subsequently, the reaction mixture was acidified with concentrated hydrochloric acid to pH 1. The precipitated 3-chloro-4-fluorobenzoic acid was washed sequentially with dilute hydrochloric acid and water and then dried. 1.68 g of white powdery 3-chloro-4-fluorobenzoic acid was finally obtained in 92.8% yield of the theoretical value. Melting point of the product: 136 °C (literature value: 136 °C). |
| References | [1] Patent: US6187952, 2001, B1 |
3-Chloro-4-fluorobenzoic acid Preparation Products And Raw materials
| Raw materials | 3-Chloro-4-fluorobenzoyl chloride-->Water-->Sodium hydroxide-->Hydrochloric acid |
| Preparation Products | 3-CHLORO-4-FLUOROBENZYL ALCOHOL-->3-Chloro-4-fluorobenzoyl chloride-->Benzamide, 3-chloro-4-fluoro-N,N-dimethyl--->2,3-Dichloro-4-fluoroaniline-->3-Chloro-4-fluorobenzohydrazide |
