3-Bromo-5-fluorobenzonitrile Chemical Properties

Melting point:

43 °C

Boiling point:

218.7±20.0 °C(Predicted)

Density 

1.69±0.1 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to lump

color 

White to Almost white

CAS DataBase Reference

179898-34-1(CAS DataBase Reference)

Safety Information

Hazard Codes 

T,Xi,Xn

Risk Statements 

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

Safety Statements 

26-36/37/39

RIDADR 

3439

Hazard Note 

Toxic

HazardClass 

6.1

PackingGroup 

III

HS Code 

2926907090

3-Bromo-5-fluorobenzonitrile Usage And Synthesis

Chemical Properties

off-white crystalline

Uses

3-Bromo-5-fluorobenzonitrile is a compound of benzonitrile containing bromine and fluorine atoms, which is mainly used as an intermediate component in organic synthesis.

Synthesis

3-Bromo-5-fluorobenzonitrile is synthesised using 1,3-dibromo-5-fluorobenzene as a raw material by chemical reaction. The specific synthesis steps are as follows:
A 250-mL round-bottom flask equipped with a magnetic stir bar was charged with 1,3-dibromo-5-fluorobenzene (7.70 g, 30.3 mmol), DMF (45 mL), pyridine (4.9 mL), and copper (I) cyanide (2.72 g, 30.3 mmol) under nitrogen. A reflux condenser was attached to the flask. The green, cloudy mixture was stirred at reflux for 3 h. Once lower Rf impurities were observed, the reaction was allowed to cool to room temperature. The reaction was quenched with 30 mL of ether, and a precipitate formed in the dark solution. The precipitate was gravity-filtered though Celite. The filtrate was rinsed three times with ether (100 mL/50 g bromide). The isolated solution was added to a separatory funnel. The organic layer was washed with a 2:1 mixture of water and concentrated ammonium hydroxide (30 mL), followed by saturated ammonium chloride solution (2*30 mL) and saturated sodium bicarbonate (30 mL). The aqueous layers were extracted with ether (3*40 mL). The organic layers were combined and dried over anhydrous sodium sulfate. The product was purified by flash column chomatography to yield 3-bromo-5-fluorobenzonitrile (2.10 g, 35percent). 1H NMR (400 MHz, CDCl3) δ 7.62 (s, 1H), 7.54-7.50 (m, 1H), 7.35-7.32 (m, 1H).

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