4-Bromo-3-methylbenzoic acid Chemical Properties

Melting point:

212-216 °C(lit.)

Boiling point:

311.4±30.0 °C(Predicted)

Density 

1.599±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

pka

4.04±0.10(Predicted)

form 

Powder

color 

Yellow to orange to tan

BRN 

2356649

InChI

InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

InChIKey

KWVXDZLVCISXIB-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=C(Br)C(C)=C1

CAS DataBase Reference

7697-28-1(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36-37

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29163990

MSDS

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

4-Bromo-3-methylbenzoic acid Usage And Synthesis

Synthesis

A suspension of 4-Amino-3-methylbenzoic acid (73 g, 0.483 mol) in water (411 mL) and 47percent HBr (486 mL) was stirred at 25 ℃ for 1 h and then the reaction mixture was cooled to -2 ℃. A solution of sodium nitrate (32 g, 0.463 mol) in water (100 mL) was added to the reaction mixture over 15 min, maintaining the temperature at -1 ℃ to -2°C. The reaction mixture was stirred at -1 ℃ to -2 ℃ for 1.5h. The reaction mixture was added slowly to a suspension of copper(l)bromide (73 g, 0.508 mol) in water (73 mL) and aqueous HBr (73 mL). The reaction mixture was stirred at 250C for 1 h and then digested at 70 °C for 1 h. The solid was filtered, washed with water till the pH of the filtrate was 7 and dried to obtain 4-Bromo-3-methylbenzoic acid.

References

[1] Patent: WO2006/51477, 2006, A2. Location in patent: Page/Page column 54
[2] American Chemical Journal, 1881, vol. 3, p. 431
[3] Patent: US5409928, 1995, A

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