ethyl 4-bromo-3-oxobutanoate

Basic Information

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CAS Number

13176-46-0

Molecular Formula

C6H9BrO3

Molecular Weight

209.04 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Boiling Point

231.6 ºC

Refractive Index

1.46

SMILES

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CCOC(=O)CC(=O)CBr

InChI

InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

InChIKey

MGDWUTQKXCZNAJ-UHFFFAOYSA-N

LogP

0.9036000000000001

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

133

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Synonyms & References

English

ethyl-4-bromoacetoacetate
AM807438
ethyl alpha-bromoacetylacetate
4-Bromo-3-oxo-butyric acid ethyl ester
13176-46-0
AC-184
FT-0600488
EN300-110505
4-bromoacetoacetic acid ethyl ester
SCHEMBL97404
ethyl 4-bromo-3-oxobutyrate
J-514755
Ethyl 4-bromo-3-oxobutanoate #
Ethyl 4-bromoacetoacetate
ethyl gamma-bromoacetoacetate
Butanoic acid, 4-bromo-3-oxo-, ethyl ester
DTXSID20341720
AKOS005169867
GS-3300
SY031005
CS-W001152
Ethyl 4-bromo-3-oxo-butanoate
4-bromo-3-ketobutyric acid ethyl ester
Ethyl4-Bromo-3-oxobutanoate
MFCD07783015
Ethyl 4-bromo-3-oxobutanoate
ethyl bromoacetoacetate
4-bromo-acetoacetic acid ethyl ester
4-Bromo-3-oxo-butyric acid methyl ester
4-broMo ethyl acetoacetate
4-BroMoacetoacetic acid ethyl ester

MDL Number

MFCD07783015

Customs Code

2918300090

FAQ

What regulatory guidelines apply to ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0)?

Ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) falls under the scope of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), which classifies it as a hazardous substance due to its bromine content. For production, import, and use, it must comply with the REACH regulations in the European Union, ensuring that all downstream users are informed of its hazardous properties. Additionally, the FDA and EPA have specific requirements for handling and disposing of this compound under U.S. law, particularly concerning its potential environmental impact and human health risks.

Are there alternatives to ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) in synthesis?

In the synthesis of similar compounds, ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) can be replaced by other brominated precursors such as ethyl 3-bromovalerate. Isomers like ethyl 4-bromo-3-methylbutanoate are also available. Common alternative reagents include bromoacetic acid and its derivatives. These alternatives may offer similar functionality but with different reactivity and toxicity profiles, allowing for tailor-made synthetic strategies.

What is the market or research trend for ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0)?

The market for ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) is driven by its applications in pharmaceuticals, agrochemicals, and fine chemicals where bromine-containing compounds are critical. Recent research trends focus on its use in drug discovery and development, particularly in the synthesis of intermediates for antiviral and anticancer drugs. However, due to its toxicity and environmental concerns, there is a growing interest in developing more sustainable and less hazardous alternatives.

How should waste containing ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) be handled?

Waste containing ethyl 4-bromo-3-oxobutanoate (CAS: 13176-46-0) should be managed with caution to prevent environmental contamination. It is recommended to collect in appropriate containers and incinerate in a controlled environment to minimize the release of brominated volatile organic compounds. For large quantities or hazardous waste, professional waste disposal services should be utilized. Proper handling and disposal procedures should follow local and international regulations to ensure safety and compliance with environmental standards.