5-Bromo-2-fluorobenzonitrile Chemical Properties

Melting point:

76-81 °C

Boiling point:

220.4±20.0 °C(Predicted)

Density 

1.7286 (rough estimate)

refractive index 

1.5320 (estimate)

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

color 

White to Light yellow to Light orange

BRN 

7701063

InChI

InChI=1S/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

InChIKey

GYCNHFWRPJXTSB-UHFFFAOYSA-N

SMILES

C(#N)C1=CC(Br)=CC=C1F

CAS DataBase Reference

179897-89-3(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn,T,Xi

Risk Statements 

36/37/38-20/21/22

Safety Statements 

36/37/39-26-22-36

RIDADR 

3439

WGK Germany 

3

Hazard Note 

Toxic

HazardClass 

6.1

PackingGroup 

III

HS Code 

29269090

MSDS

• Language:English Provider:ACROS
• Language:English Provider:ALFA

5-Bromo-2-fluorobenzonitrile Usage And Synthesis

Chemical Properties

white to off-white powder or crystals

Uses

5-Bromo-2-fluorobenzonitrile may be used for the preparation of the following compounds:

• (E)-5-(2-cyclopropylvinyl)-2-fluorobenzonitrile and methyl-3-amino-5-bromobenzo[b]thiophene-2-carboxylate
• (S)-[2-[5-(3-cyano-4-fluoro-phenyl)-pyridin-3-yloxy]-1-(1H-indol-3-ylmethyl)-ethyl]-carbamic acid tert-butyl ester
• 4-fluoro-3-cyano-3′-tributyltinbenzhydrol
• 4-fluoro-3-cyano-3′-iodobenzhydrol

Synthesis

5-Bromo-2-fluorobenzonitrile is the key intermediate of the synthetic antigout drug Febuxostat. The synthesis method comprises the following steps: reacting o-fluorobenzoyl chloride with ammonia water to obtain o-fluorobenzamide; then generating o-fluorobenzonitrile under the action of a dehydration reagent; and finally, in 75-90% sulfuric acid, brominating with dibromohydantoin to obtain 5-bromo-2-fluorobenzonitrile. The synthesis method is simple and easy to implement, mild in conditions, low in production cost, and causes no wastewater discharge.

5-Bromo-2-fluorobenzonitrile(179897-89-3)Related Product Information

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