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| | 3-(Chlorosulfonyl)benzoic acid Basic information |
| | 3-(Chlorosulfonyl)benzoic acid Chemical Properties |
| Melting point | 128-130 °C(lit.) | | Boiling point | 402.5±28.0 °C(Predicted) | | density | 1.591±0.06 g/cm3(Predicted) | | storage temp. | Keep in dark place,Sealed in dry,Room Temperature | | solubility | soluble in Methanol | | pka | 3.00±0.10(Predicted) | | form | powder to crystal | | color | White to Brown | | Sensitive | Moisture Sensitive | | BRN | 2645465 | | InChI | 1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | | InChIKey | LMRKXSDOAFUINK-UHFFFAOYSA-N | | SMILES | OC(=O)c1cccc(c1)S(Cl)(=O)=O | | CAS DataBase Reference | 4025-64-3(CAS DataBase Reference) | | NIST Chemistry Reference | M-(chlorosulfonyl)benzoic acid(4025-64-3) | | EPA Substance Registry System | Benzoic acid, 3-(chlorosulfonyl)- (4025-64-3) |
| Hazard Codes | C | | Risk Statements | 34-29-22 | | Safety Statements | 26-27-36/37/39-45 | | RIDADR | UN 3261 8/PG 2 | | WGK Germany | 3 | | TSCA | TSCA listed | | HazardClass | 8 | | PackingGroup | II | | HS Code | 29163990 | | Storage Class | 8A - Combustible corrosive hazardous materials | | Hazard Classifications | Eye Dam. 1
Skin Corr. 1B |
| | 3-(Chlorosulfonyl)benzoic acid Usage And Synthesis |
| Chemical Properties | white to light beige crystalline powder | | Uses | 3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists. | | General Description | 3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists. | | Synthesis | 1.22 g (10 mmol) of benzoic acid was accurately weighed into a 50 mL pear shaped flask and 10 mL of chlorosulfonic acid was slowly added. The reaction mixture was stirred at 100°C for 45 minutes. Upon completion of the reaction, the reaction solution was slowly added dropwise to ice brine followed by vacuum filtration. The resulting solid was washed with cold water and finally dried under vacuum to obtain 3-chlorosulfonylbenzoic acid in white solid form in 88.7% yield. | | References | [1] Patent: CN105732444, 2016, A. Location in patent: Paragraph 0031; 0032; 0036; 0037; 0038
[2] Patent: WO2014/100833, 2014, A1. Location in patent: Paragraph 0076
[3] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 961 - 965
[4] Patent: US2005/49307, 2005, A1. Location in patent: Page/Page column 5
[5] European Journal of Medicinal Chemistry, 2014, vol. 89, p. 503 - 523 |
| | 3-(Chlorosulfonyl)benzoic acid Preparation Products And Raw materials |
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