5-BROMO-4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE Chemical Properties

Melting point:

45.0 to 49.0 °C

Boiling point:

309.5±22.0 °C(Predicted)

Density 

1.83±0.1 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

pka

-1.97±0.29(Predicted)

color 

White to Almost white

InChI

InChI=1S/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3

InChIKey

XVRYJQACDDVZEI-UHFFFAOYSA-N

SMILES

C1(SC)=NC=C(Br)C(Cl)=N1

CAS DataBase Reference

63810-78-6

Safety Information

Risk Statements 

34-22

Safety Statements 

26-36/37/39-45

RIDADR 

2923

HazardClass 

8

PackingGroup 

Ⅲ

HS Code 

29335990

5-BROMO-4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE Usage And Synthesis

Chemical Properties

White solid

Synthesis

Step 3, Preparation of 5-bromo-4-chloro-2-methylthiopyrimidine: 5-bromo-2-(methylthio)pyrimidin-4(3H)-one (110 g) was dissolved in pyridine (400 g) and heated to 80°C. Phosphorus trichloride (100 g) was added dropwise with stirring. After the dropwise addition, the reaction temperature was maintained and stirring was continued for 5 hours. After completion of the reaction, the reaction mixture was cooled to room temperature and subsequently placed in an ice bath. The pH was adjusted to 8-9 with saturated sodium bicarbonate solution and then extracted with ethyl acetate (500 mL). The organic phase was dried with anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure to remove the solvent. The residue was recrystallized by a solvent mixture of petroleum ether and ethyl acetate (1:3, v/v) to give a pale yellow solid powder (98 g) in 83% yield.

References

[1] Patent: CN107488175, 2017, A. Location in patent: Paragraph 0008; 0010
[2] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 1 B, p. 15 - 18

5-BROMO-4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE(63810-78-6)Related Product Information

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