3-(BROMOMETHYL)-1,2-BENZISOXAZOLE Chemical Properties

Melting point:

64-65°C

Boiling point:

302.5±17.0 °C(Predicted)

Density 

1.642±0.06 g/cm3(Predicted)

storage temp. 

under inert gas (nitrogen or Argon) at 2-8°C

solubility 

Acetone, Chloroform, Dichloromethane, Ethyl Acetate

form 

Solid

pka

-3.26±0.30(Predicted)

color 

Colourless Crystalline

InChI

InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2

InChIKey

MAIKTETULSZRED-UHFFFAOYSA-N

SMILES

O1C2=C(C=CC=C2)C(CBr)=N1

CAS DataBase Reference

37924-85-9(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn

Risk Statements 

22-36

Safety Statements 

26

HS Code 

29349990

3-(BROMOMETHYL)-1,2-BENZISOXAZOLE Usage And Synthesis

Chemical Properties

Colourless Crystalline Solid

Synthesis

General procedure for the synthesis of 3-(bromomethyl)benzo[d]isoxazole from 2-(benzo[d]isoxazol-3-yl)-2-bromoacetic acid: 2-(benzo[d]isoxazol-3-yl)-2-bromoacetic acid (Ref. J. Med. Chem. 2003, 46, 5428-5436; Chem. Pharm. Bull. 1978, 26, 3498-3503) was slowly heated to 130 °C and stirred at this temperature for 30 min. A large amount of gas was observed to escape during the reaction. After completion of the reaction, the mixture was cooled to room temperature and filtered to obtain a brown crystalline product. Finally, the product was purified by column chromatography (eluent: hexane) to afford 3-(bromomethyl)benzo[d]isoxazole (2.3 g, 70% yield).

References

[1] Patent: US2005/267074, 2005, A1. Location in patent: Page/Page column 26; 45
[2] Patent: US4859691, 1989, A
[3] Patent: CN105399697, 2016, A. Location in patent: Paragraph 0161; 0163

3-(BROMOMETHYL)-1,2-BENZISOXAZOLE(37924-85-9)Related Product Information

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