4-Bromo-3-methylbenzonitrile Chemical Properties

Melting point:

53-57 °C (lit.)

Boiling point:

129-130°C 5mm

Density 

1.51

Flash point:

205 °F

storage temp. 

Sealed in dry,Room Temperature

form 

powder

color 

Dark yellow

Water Solubility 

Insoluble in water.

BRN 

2354972

InChI

InChI=1S/C8H6BrN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3

InChIKey

SKXUZFJOLNNWIG-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

41963-20-6(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn,Xi

Risk Statements 

20/21/22

Safety Statements 

36/37

RIDADR 

3439

WGK Germany 

3

Hazard Note 

Irritant

HazardClass 

6.1

PackingGroup 

III

HS Code 

2926907090

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

4-Bromo-3-methylbenzonitrile Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

4-bromo-3-methylbenzenecarbonitrile is a nitrile compound for proteomics research & a pharmaceutical intermediate.

Uses

4-Bromo-3-methylbenzonitrile may be used to synthesize 2,4,6-tris(4-bromo-3-methyl-phenylene)-1,3,5-triazine and 4-fluoro-3-methylbenzonitrile.

Definition

4-Bromo-3-methylbenzonitrile (4B3MBN) is almost planar and the derivatives are used like midways in the production of phthalocyanine dyes. The surrogated phthalocyanine dyes are used for DSSC, photo redox responses and photodynamic cancer therapy[1].

References

[1] Shajikumar, R. Raman. “Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile.” Oriental Journal Of Chemistry (2018).

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