Ethyl 1H-pyrazol-3-ylacetate

Basic Information

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CAS Number

82668-50-6

Molecular Formula

C7H10N2O2

Molecular Weight

154.17 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

Basic Physical Properties

Boiling Point

289.5°C at 760 mmHg

SMILES

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CCOC(=O)CC1=CC=NN1

InChI

InChI=1S/C7H10N2O2/c1-2-11-7(10)5-6-3-4-8-9-6/h3-4H,2,5H2,1H3,(H,8,9)

InChIKey

MZLKPCAZQWMXFD-UHFFFAOYSA-N

LogP

0.5152999999999999

Topological Polar Surface Area

54.98 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

138

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

ethyl 2-(1H-pyrazol-5-yl)ethanoate
DTXSID50515977
FT-0731202
2-(1H-pyrazol-5-yl)acetic acid ethyl ester
ethyl 2-(1H-pyrazol-5-yl)acetate
82668-50-6
Ethyl 2-(3-Pyrazolyl)acetate
ethyl (1h-pyrazol-3-yl)acetate
SY030920
SCHEMBL5591411
Ethyl 2-(1H-pyrazol-3-yl)acetate
(1H-Pyrazol-3-yl)acetic acid ethyl ester
A840409
Ethyl (1H-pyrazol-5-yl)acetate
(1H-Pyrazol-3-yl)-acetic acid ethyl ester
SCHEMBL15528277
F12966
AMY202003240
DS-11675
AC-6393
Ethyl2-(3-Pyrazolyl)acetate
CS-0054104
MFCD11036165
J-504715
AKOS006307281
SB13080
1H-Pyrazol-3-acetic acid ethyl ester
1H-Pyrazole-3-acetic acid ethyl ester
ethyl 2-(1H-pyrazol-3-yl)acetate

MDL Number

MFCD11036165

Customs Code

2933199090

FAQ

What are the physical and chemical properties of Ethyl 1H-pyrazol-3-ylacetate (CAS: 82668-50-6)?

Ethyl 1H-pyrazol-3-ylacetate is a colorless to white crystalline solid with a molecular weight of approximately 216.24 g/mol. It has a pKa of around 4.3, indicating it is slightly acidic. The compound is soluble in organic solvents such as ethanol and acetone but has low solubility in water. It is known for its reactivity towards nucleophiles and can undergo nucleophilic substitution reactions.

How is Ethyl 1H-pyrazol-3-ylacetate (CAS: 82668-50-6) typically synthesized?

Ethyl 1H-pyrazol-3-ylacetate can be synthesized via the condensation of 1H-pyrazol-3-yl acetic acid and ethylamine. This reaction typically occurs under mild conditions, utilizing an appropriate solvent such as tetrahydrofuran (THF) or acetonitrile. The yield can be increased by using a catalytic amount of a Lewis acid like aluminum chloride to improve the reaction selectivity and conversion rate.

What industries use Ethyl 1H-pyrazol-3-ylacetate (CAS: 82668-50-6)?

Ethyl 1H-pyrazol-3-ylacetate is primarily used in the pharmaceutical industry for the synthesis of various medicinal compounds, particularly those involving heterocyclic systems. It is also utilized in the polymer industry as a monomer or modifier. Additionally, it can be employed in the development of chemical sensors and as an intermediate in the semiconductor industry due to its unique chemical properties.

What precautions should be taken when handling Ethyl 1H-pyrazol-3-ylacetate (CAS: 82668-50-6)?

When handling Ethyl 1H-pyrazol-3-ylacetate, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. It should be stored at room temperature in a cool, dry place, away from direct sunlight and heat sources. In case of spills, immediately contain the spill and clean it up using appropriate absorbent materials. For detailed safety information, refer to the Material Safety Data Sheet (MSDS) or Safety Data Sheet (SDS) for Ethyl 1H-pyrazol-3-ylacetate (CAS: 82668-50-6).