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40003-41-6

40003-41-6 Structure

40003-41-6 Structure
IdentificationBack Directory
[Name]

2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID
[CAS]

40003-41-6
[Synonyms]

IFLAB-BB F2124-0223
2-BROMO-4-METHYLTHIAZOLE-5-CARBOXYLIC A&
2-BroMo-4-Methyl-5-thiazolecarboxylic acid
2-BROMO-4-METHYLTHIAZOLE-5-CARBOXYLIC ACID
5-Thiazolecarboxylic acid, 2-bromo-4-methyl-
2-Bromo-4-methylthiazole-5-carboxylic acid 96%
2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID
[Molecular Formula]

C5H4BrNO2S
[MDL Number]

MFCD03822128
[MOL File]

40003-41-6.mol
[Molecular Weight]

222.06
Chemical PropertiesBack Directory
[Melting point ]

158 °C (dec.)
[Boiling point ]

349.5±22.0 °C(Predicted)
[density ]

1.895±0.06 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[pka]

2.16±0.37(Predicted)
[color ]

White to Light yellow to Light orange
[CAS DataBase Reference]

40003-41-6
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H317
[Precautionary statements ]

P280
[Hazard Codes ]

Xi
[Risk Statements ]

43
[Safety Statements ]

36/37
[WGK Germany ]

3
[HS Code ]

2934100090
Hazard InformationBack Directory
[Uses]

2-Bromo-4-methyl-5-thiazolecarboxylic Acid, is a heterocyclic building block used for the preparation of various chemicals. It is used in the synthesis of new azole Antifungals.
[Synthesis]

ETHYL 2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLATE

22900-83-0

2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID

40003-41-6

General procedure for the synthesis of 2-bromo-4-methylthiazole-5-carboxylic acid from ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate: 5N aqueous NaOH solution (15 mL) was added to a solution of ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (1 mmol) in ethanol (20 mL), and the reaction mixture was stirred for 14 h at room temperature. The reaction progress was monitored by thin layer chromatography (TLC). After completion of the reaction, the mixture was cooled and neutralized with concentrated hydrochloric acid. The organic layer was extracted with ethyl acetate (EtOAc) and the organic phase was dried with anhydrous sodium sulfate (Na2SO4). The solvent was removed by concentration under reduced pressure to give the crude product. The crude product was purified by column chromatography using silica gel (60-120 mesh) as stationary phase and gradient elution with a mixed solvent of ethyl acetate and petroleum ether, which ultimately afforded 2-bromo-4-methylthiazole-5-carboxylic acid as an off-white solid in 76% yield. The structure of the product was confirmed by 1H NMR (CDCl3, δ: 13.19, s, 1H; 2.54, s, 3H) and mass spectrometry (ESI-MS, m/z: 223 [M+H]+).

[References]

[1] Patent: EP2604268, 2015, B1. Location in patent: Paragraph 0150-0151
[2] Russian Journal of General Chemistry, 2016, vol. 86, # 7, p. 1722 - 1729
[3] Zh. Obshch. Khim., 2016, vol. 86, # 7, p. 1722 - 1729,8
[4] Justus Liebigs Annalen der Chemie, 1890, vol. 259, p. 298
[5] Roczniki Chemii, 1972, vol. 46, p. 1647 - 1658
Spectrum DetailBack Directory
[Spectrum Detail]

2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID(40003-41-6)1HNMR
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