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5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER structure

CAS No:
774608-89-8
Formula:
C5H6BrN3O2
Chemical Name:
5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
Synonyms:
5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER;Ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;Ethyl 5-BroMo-1,2,4-triazole-3-carboxylate;ethyl 5-bromo-2H-1,2,4-triazole-3-carboxylate

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5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER Basic Attributes

Molecular Weight：

220.03

Exact Mass：

218.964325

HScode：

2933990090

Characteristics

PSA：

67.9

XLogP3：

1.6

Density：

1.8±0.1 g/cm3

Boiling Point：

354ºC at 760 mmHg

Flash Point：

167.9±23.2 °C

Refractive Index：

1.570

5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER Use and Manufacturing

Ethyl 5-bromo-2H-1 , 2, 4-triazole-3-carboxylate (Hechung Huaxue, 2004, 12(2), 191-193, Chem. Abs. 141 :350095) (3.11 g, 14 mmol) was dissolved in methanol (50 ml) and cooled to 0 0C. Trimethylsilyl diazomethane (-14 ml of a 2 M solution in ether) was added until a pale yellow colour persisted and the reaction was warmed to room temperature and quenched by the addition of excess acetic acid. It was then evaporated and the residue was partitioned between ethyl acetate and saturated sodium bicarbonate. The organic extract was dried, filtered and evaporated to yield a residue which was purified and separated into its three isomers by silica chromatography using ethyl acetate / petrol. Isomer A (least polar) (1.2 g, 5.1 mmol). 1H NMR (DMSO) delta 4.36 (2 H, q, J = 7 Hz), 4.10 (3 H, s), 1.32 (3 H, t, J=V Hz)Isomer B (medium polarity) (0.47 g, 2.0 mmol). 1H NMR (DMSO) 64.31 (2 H, q, J = 7 Hz), 3.92 (3 H, s), 1.29 (3 H, t, J = 7 Hz) Isomer C (most polar) (0.37 g, 1.6 mmol). 1H NMR (DMSO) 54.38 (2 H, q, J = 7 Hz), 3.82 (3 H, s), 1.33 (3 H, t, J = 7 Hz) Combined yield 62 %.

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5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

CAS No.: 774608-89-8

Content: 99.00%

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Guide of 5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Basic Attributes
Characteristics
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