3-Bromo-5-chlorobenzonitrile Chemical Properties

Melting point:

70.7-71.1°C

Boiling point:

144 °C / 12mmHg

Density 

1.74±0.1 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

color 

White to Almost white

InChI

InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

InChIKey

DRKWKPSNVQVDKZ-UHFFFAOYSA-N

SMILES

C(#N)C1=CC(Cl)=CC(Br)=C1

CAS DataBase Reference

304854-55-5(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

20/21/22-36/37/38-22

Safety Statements 

26-36/37/39

RIDADR 

3439

HazardClass 

IRRITANT

PackingGroup 

III

HS Code 

2926907090

3-Bromo-5-chlorobenzonitrile Usage And Synthesis

Uses

 3-Bromo-5-chlorobenzonitrile is the intermediate that is used for the new type anticancer medicine, belongs to the fine-chemical intermediate technical field.

Synthesis

A solution of 1,3-dibromo-5-chlorobenzene (10 g, 37.34 mmol), pyridine (6.03 mL) and copper(I) cyanide (3.34 g, 37.34 ) in DMF (57.74 mL) was refluxed under nitrogen for 2 days. mmol) in DMF (57.74 mL) was refluxed under nitrogen for 2 days. The reaction was difficult to monitor by TLC and when impurities were observed, the reaction was cooled to room temperature. The reaction mixture was quenched with 40 mL of ether, the precipitate was filtered and washed with ether (20 mL x 2). The organic layer was washed with a mixture of water and concentrated ammonium hydroxide (2:1, 40 mL), saturated ammonium chloride solution (40 mL x 2) and saturated sodium bicarbonate solution (40 mL). . The organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by column chromatography to afford the compound 3-bromo-5-chlorobenzonitrile (2 g, 25%).

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