| Identification | Back Directory | [Name]
3-Chloro-4-formylbenzonitrile | [CAS]
58588-64-0 | [Synonyms]
3-Chloro-4-formylbenzonitrile
Benzonitrile, 3-chloro-4-formyl- | [Molecular Formula]
C8H4ClNO | [MDL Number]
MFCD11036376 | [MOL File]
58588-64-0.mol | [Molecular Weight]
165.58 |
| Chemical Properties | Back Directory | [Melting point ]
117-119 °C(Solv: ethanol (64-17-5)) | [Boiling point ]
288.8±25.0 °C(Predicted) | [density ]
1.32±0.1 g/cm3(Predicted) | [storage temp. ]
under inert gas (nitrogen or Argon) at 2-8°C | [Appearance]
Light yellow to yellow Solid | [InChI]
InChI=1S/C8H4ClNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H | [InChIKey]
UGRNLUNAHZKZTG-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC=C(C=O)C(Cl)=C1 |
| Hazard Information | Back Directory | [Synthesis]
General procedure for the synthesis of 3-chloro-4-formylbenzonitrile using compound (CAS:1050477-54-7) as starting material: the crude product 3-chloro-4-[2-(dimethylamino)vinyl]benzonitrile was dissolved in 500 mL of THF/water (1:1) mixed solvent and 77.6 g (362.9 mmol) of sodium iodide was added. The reaction mixture was stirred at room temperature for 18 h, followed by filtration to remove the precipitate precipitated. The filtrate was mixed with saturated sodium bicarbonate solution and extracted three times with ethyl acetate. The organic phases were combined, dried with sodium sulfate and the solvent was subsequently removed by rotary evaporator. The crude product was purified by silica gel column chromatography with cyclohexane/ethyl acetate (3:7) as mobile phase. 3.0 g of 3-chloro-4-formylbenzonitrile was finally obtained in 15% yield of the theoretical value. | [References]
[1] Patent: US2010/305052, 2010, A1. Location in patent: Page/Page column 24
[2] Patent: KR101614164, 2016, B1. Location in patent: Paragraph 0363-0365; 0367 |
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