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| | 3-CHLORO-4-METHYLBENZONITRILE Basic information |
| Product Name: | 3-CHLORO-4-METHYLBENZONITRILE | | Synonyms: | Benzonitrile, 3-chloro-4-methyl-;3-CHLORO-P-TOLUNITRILE;3-CHLORO-4-TOLUNITRILE;3-CHLORO-4-METHYLBENZONITRILE;3-Chlor-4-methyl-benzonitril;3-chloro-p-toluonitrile;3-Chloro-4-methylbenzonitrile 98%;3-chloro-4-methyl-benzenecarbonitrile | | CAS: | 21423-81-4 | | MF: | C8H6ClN | | MW: | 151.59 | | EINECS: | 244-381-3 | | Product Categories: | Aromatic Nitriles | | Mol File: | 21423-81-4.mol |  |
| | 3-CHLORO-4-METHYLBENZONITRILE Chemical Properties |
| Melting point | 45-48 °C (lit.) | | Boiling point | 106°C/6mm | | density | 1.19 | | Fp | 183 °F | | storage temp. | Sealed in dry,Room Temperature | | solubility | soluble in Methanol | | form | powder to crystal | | color | White to Light yellow | | InChI | InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3 | | InChIKey | INEMHABDFCKBID-UHFFFAOYSA-N | | SMILES | C(#N)C1=CC=C(C)C(Cl)=C1 | | CAS DataBase Reference | 21423-81-4(CAS DataBase Reference) |
| Hazard Codes | Xi,F | | Risk Statements | 11 | | Safety Statements | 36 | | RIDADR | UN 1325 4.1/PG 2 | | WGK Germany | 3 | | Hazard Note | Irritant | | HS Code | 2926907090 | | Storage Class | 4.1B - Flammable solid hazardous materials | | Hazard Classifications | Flam. Sol. 2 |
| | 3-CHLORO-4-METHYLBENZONITRILE Usage And Synthesis |
| Chemical Properties | white to light yellow crystal powder | | Uses | 3-Chloro-4-methylbenzonitrile may be used in chemical synthesis studies. | | Synthesis | In a 1L four-neck flask, 161.4 g of dimethyl 2-(4-cyano-2-chlorophenyl)-1,3-malonate (1 eq.), 21.7 g of water (2 eq.), and 140.9 g of 95% anhydrous calcium chloride (2 eq.) were added to 606 g of N,N-dimethylacetamide. The reaction was stirred and heated to 140-145°C and kept at this temperature for 20-24 hours. After completion of the reaction, cooled to 30 °C, 352.5 g of water and 303 g of dichloromethane were added. About 70.2 g of concentrated hydrochloric acid was added slowly and the pH of the system was adjusted to 5-7. After partitioning, the aqueous layer was extracted with dichloromethane and the organic phases were combined. The organic phase was concentrated under reduced pressure to give a solution of N,N-dimethylacetamide containing 3-chloro-4-methylbenzonitrile. Vacuum distillation was continued to collect 3-chloro-4-methylbenzonitrile until no product evaporated, resulting in 75.9 g of white solid in 83.0% yield. | | References | [1] Patent: CN107673994, 2018, A. Location in patent: Paragraph 0135; 0136; 0137 |
| | 3-CHLORO-4-METHYLBENZONITRILE Preparation Products And Raw materials |
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