Introduction：Basic information about 3-CHLORO-4-METHYLBENZONITRILE CAS 21423-81-4, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
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 |
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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) |
Safety Information
| 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 | 863431-87-2 21423-81-4 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
| Raw materials | Propanedioic acid, 2-(2-chloro-4-cyanophenyl)-, 1,3-dimethyl ester-->Calcium chloride-->N,N-Dimethylacetamide-->Water |
