Introduction：Basic information about 3-BROMO-2-METHYLBENZONITRILE CAS 52780-15-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3-BROMO-2-METHYLBENZONITRILE Basic information
| Product Name: | 3-BROMO-2-METHYLBENZONITRILE |
| Synonyms: | 3-Bromo-2-methylbenzonitrile 98%;3-Bromo-2-methylbenzonitrile98%;3-BROMO-2-METHYLBENZONITRILE;Benzonitrile, 3-bromo-2-methyl- |
| CAS: | 52780-15-1 |
| MF: | C8H6BrN |
| MW: | 196.04 |
| EINECS: | |
| Product Categories: | |
| Mol File: | 52780-15-1.mol |
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3-BROMO-2-METHYLBENZONITRILE Chemical Properties
| Melting point | 44-45 °C |
| Boiling point | 247.5±20.0 °C(Predicted) |
| density | 1.51±0.1 g/cm3(Predicted) |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| Appearance | White to light yellow Solid |
| InChI | InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3 |
| InChIKey | VJMRAGHVKBZNAF-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(Br)=C1C |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 22 |
| RIDADR | 2811 |
| HazardClass | IRRITANT |
| PackingGroup | Ⅲ |
| HS Code | 2926907090 |
3-BROMO-2-METHYLBENZONITRILE Usage And Synthesis
| Uses | 3-Bromo-2-methylbenzonitrile is an organic compound commonly used as an intermediate in organic synthesis, especially in pharmaceutical and pesticide chemistry. |
| Synthesis | 919363-09-0 407-25-0 52780-15-1 A solution of 3-bromo-2-methylbenzamide (500 mg, 2.340 mmol) and pyridine (0.60 mL, 7.42 mmol) in dichloromethane (10 mL) was cooled to 0 °C and then trifluoroacetic anhydride (1.0 mL, 7.08 mmol) was slowly added. The reaction mixture was gradually warmed to room temperature and stirred continuously for 15 hours. Upon completion of the reaction, the mixture was partitioned between ethyl acetate (100 mL) and 1M HCl solution (25 mL). The organic phase was washed sequentially with saturated NaHCO3 solution (25 mL) and brine (25 mL), dried over Na2SO4, filtered and concentrated to give 423 mg (92%) of 3-bromo-2-methylbenzonitrile as a light yellow oil, which could be used for the next reaction without further purification. |
| References | [1] Patent: WO2007/76247, 2007, A1. Location in patent: Page/Page column 46-48 |
3-BROMO-2-METHYLBENZONITRILE Preparation Products And Raw materials
| Raw materials | 3-broMo-2-MethylbenzaMide-->2,6-Dibromotoluene-->Trifluoroacetic anhydride-->Pyridine-->Dichloromethane |
