3-BROMOISOQUINOLINE Chemical Properties

Melting point:

63-64 °C

Boiling point:

316.3±15.0 °C(Predicted)

Density 

1.564±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

pka

1.84±0.30(Predicted)

form 

solid

Appearance

White to light brown Solid

InChI

1S/C9H6BrN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H

InChIKey

ZWJYXJDEDLXUHU-UHFFFAOYSA-N

SMILES

BrC1=CC2=C(C=N1)C=CC=C2

Safety Information

Hazard Codes 

Xn

Risk Statements 

22-36/37/38

Safety Statements 

26-36/37/39

WGK Germany 

3

HS Code 

29334900

Storage Class

11 - Combustible Solids

Hazard Classifications

Acute Tox. 4 Oral
Eye Dam. 1
Skin Irrit. 2
STOT SE 3

3-BROMOISOQUINOLINE Usage And Synthesis

Chemical Properties

Yellow powder

Synthesis

To a stirred solution of isoquinoline (24 g, 186 mmol) in acetic acid (50 mL) was slowly added N-bromosuccinimide (NBS, 36.2 g, 204.6 mmol) at room temperature. The reaction mixture was heated to 100 °C and kept at this temperature for the reaction overnight. Upon completion of the reaction, the mixture was cooled to room temperature and subsequently concentrated under reduced pressure to remove the solvent. The resulting crude product was purified by fast column chromatography (eluent: 5% ethyl acetate/hexane) to give 3-bromoisoquinoline (9.2 g, 23.8% yield) as an oil.

References

[1] Patent: US2013/178457, 2013, A1. Location in patent: Paragraph 0219

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