DIMETHYL 5-BROMOISOPHTHALATE Chemical Properties

Melting point:

85-89 °C

Boiling point:

150 °C

Density 

1.505±0.06 g/cm3(Predicted)

Flash point:

100 °C

storage temp. 

Inert atmosphere,Room Temperature

form 

powder to crystal

color 

White to Orange to Green

Water Solubility 

Insoluble in water.

BRN 

2375428

InChI

InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

InChIKey

QUJINGKSNJNXEB-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

51760-21-5(CAS DataBase Reference)

EPA Substance Registry System

Dimethyl 5-bromoisophthalate (51760-21-5)

Safety Information

Hazard Codes 

T,Xi

Risk Statements 

25

Safety Statements 

45

RIDADR 

UN 2811 6.1/PG 3

WGK Germany 

3

TSCA 

Yes

HazardClass 

IRRITANT

PackingGroup 

Ⅲ

HS Code 

29173910

MSDS

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

DIMETHYL 5-BROMOISOPHTHALATE Usage And Synthesis

Chemical Properties

White to beige to light yellow solid

Uses

Dimethyl 5-bromoisophthalate is used as pharmaceutical intermediate.

Synthesis

[Preparation of dimethyl 5-bromoisophthalate from 5-bromoisophthalic acid] To a 500 mL three-necked flask equipped with a mechanical stirrer and a Dimroth condenser, 110 g (0.45 mol) of 5-bromoisophthalic acid, 500 mL of anhydrous methanol, and 10 g of concentrated sulfuric acid were added sequentially. The reaction mixture was heated under reflux conditions with stirring for 6 hours. Upon completion of the reaction, the mixture was left to cool to room temperature, followed by slow dropwise addition to 1 L of distilled water. The mixture was centrifuged with 5 wt% aqueous sodium bicarbonate solution to pH 7-8. The precipitated white precipitate was collected by filtration and washed with 2 L of distilled water in two portions. The resulting white solid was placed in a vacuum drying oven and dried under reduced pressure at 50 °C for 48 h to give 109 g (0.4 mol) of dimethyl 5-bromoisophthalate in 89% yield.

References

[1] Patent: EP1346975, 2003, A1
[2] Patent: WO2014/20350, 2014, A1
[3] Patent: WO2014/20351, 2014, A1

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