Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

Basic Information

View in Editor

CAS Number

774608-89-8

Molecular Formula

C5H6BrN3O2

Molecular Weight

220.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Water Treatment Chemicals Coagulants and Flocculants Inorganic Coagulants

Basic Physical Properties

SMILES

View in Editor

CCOC(=O)C1=NNC(=N1)Br

InChI

InChI=1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)

InChIKey

IKUFDPUSUXPOAC-UHFFFAOYSA-N

LogP

0.7439

Topological Polar Surface Area

67.87 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

155

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

SCHEMBL4233387
774608-89-8
DTXSID50680912
FT-0647887
AKOS015835720
Ethyl 5-Bromo-1,2,4-triazole-3-carboxylate
SCHEMBL13743161
MFCD11040185
1H-1,2,4-Triazole-3-carboxylic acid, 5-bromo-, ethyl ester
AMY23049
EN300-222067
Ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
J-521112
Ethyl 5-bromo-1H-1 pound not2 pound not4-triazole-3-carboxylate
SY022394
5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
Ethyl5-bromo-1H-1,2,4-triazole-3-carboxylate
Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate
CS-W003749
DS-0407
1H-1,2,4-Triazole-3-carboxylicacid, 5-bromo-, ethyl ester
RP27240
FCH1401510
TRA0033910
ST2413023
AX8040766
AB0029937
X2102
S-5

MDL Number

MFCD11040185

Customs Code

2933990090

FAQ

What are the physical and chemical properties of Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate (CAS: 774608-89-8)?

Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate is a crystalline solid with a molecular weight of approximately 256.02 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. The compound is less reactive under normal conditions but can undergo nucleophilic substitution reactions, particularly with amines, leading to the formation of substituted triazoles.

How is Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate (CAS: 774608-89-8) typically synthesized?

Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate is usually synthesized via a bromination reaction of ethyl 1H-1,2,4-triazole-5-carboxylate with N-bromosuccinimide (NBS) or similar brominating agents. The reaction is typically conducted in the presence of a suitable solvent such as dichloromethane. The yield is about 75-80%, and the reaction is selective towards the bromination of the triazole ring.

What industries use Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate (CAS: 774608-89-8)?

Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate is used in various industries, particularly in pharmaceuticals for the synthesis of medicinal compounds. It is also utilized in the production of polymers, sensors, and semiconductors where its bromine-containing triazole structure is utilized for its reactivity and functional group potential.

What precautions should be taken when handling Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate (CAS: 774608-89-8)?

When handling Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be used in a well-ventilated area or a fume hood to prevent inhalation of fumes. In case of a spill, it should be cleaned up carefully with appropriate absorbent materials, and the area should be ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.