ChemicalBook--->CAS DataBase List--->704911-47-7

704911-47-7

704911-47-7 Structure

704911-47-7 Structure
IdentificationBack Directory
[Name]

1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester
[CAS]

704911-47-7
[Synonyms]

Methyl 5-BroMo-1,2,4-triazole-3-carboxylate
Methyl 5-broMo-4H-[1,2,4]triazole-3-carboxylate
5-Bromo-1H-1,2,4-triazole-3-carboxylic acid methyl ester
1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester
methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate(SALTDATA: FREE)
methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate, methyl 5-bromo-1,2,4-triazole-3-carboxylate
[Molecular Formula]

C4H4BrN3O2
[MDL Number]

MFCD13188574
[MOL File]

704911-47-7.mol
[Molecular Weight]

206
Chemical PropertiesBack Directory
[Boiling point ]

352.1±25.0 °C(Predicted)
[density ]

1.902±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

5.62±0.40(Predicted)
[Appearance]

White to light yellow Solid
[InChI]

InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
[InChIKey]

GRIBRWPXKUMRDX-UHFFFAOYSA-N
[SMILES]

N1C(Br)=NC(C(OC)=O)=N1
Questions And AnswerBack Directory
[Uses]

5-Bromo-4H-[1,2,4]thiazole-3-carboxylic acid methyl ester is used in laboratory research and development and chemical and pharmaceutical synthesis processes.
Safety DataBack Directory
[Symbol(GHS) ]

Flame (GHS02)
GHS02
[Signal word ]

Warning
[Hazard statements ]

H226
[Precautionary statements ]

P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
[HazardClass ]

IRRITANT
Spectrum DetailBack Directory
[Spectrum Detail]

1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester(704911-47-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate

3641-14-3

1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, methyl ester

704911-47-7

Step 1: Synthesis of methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate (306a) Methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate (6.5 g, 45 mmol) was suspended in a mixed solution of sulfuric acid (6 mL) and water (100 mL). An aqueous solution of sodium nitrite (6.4 g, 67 mmol) was slowly added to the suspension at -3 °C. After 30 min of reaction, an aqueous solution of freshly prepared copper bromide (4.2 g, 21 mmol) and potassium bromide (13.0 g, 91 mmol) was added dropwise at the same temperature. The reaction mixture was stirred at 25 °C for 3 hours. After completion of the reaction, the mixture was extracted with ethyl acetate. The crude product was purified by column chromatography (dichloromethane/methanol=20/1) to give compound 306a (5.5 g, 58% yield) as a white solid.

[References]

[1] Tetrahedron Letters, 2007, vol. 48, # 13, p. 2389 - 2393
[2] Patent: WO2014/23367, 2014, A1. Location in patent: Page/Page column 127
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