Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

Basic Information

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CAS Number

101987-86-4

Molecular Formula

C11H8ClF3O3

Molecular Weight

280.63 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

80-83 ºC

Boiling Point

325 ºC

Flash Point

130 ºC

Refractive Index

1.484

SMILES

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CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F

InChI

InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3

InChIKey

LZMXLCPYJNRWNQ-UHFFFAOYSA-N

LogP

2.893200000000002

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

327

Safety Information

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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

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

Synonyms & References

English

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
3-Chloro-2,4,5-trifluoro-beta-oxo-benzenepropanoic acid ethyl ester
FT-0697180
DTXSID90448957
3-(3-CHLORO-2,4,5-TRIFLUORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
AB2837
SCHEMBL3190199
ETHYL 3-CHLORO-2,4,5-TRIFLUOROBENZOYLACETATE
LZMXLCPYJNRWNQ-UHFFFAOYSA-N
DS-15133
101987-86-4
Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate
AKOS005762853
C11H8ClF3O3
BCP10400
MFCD09037898
Benzenepropanoic acid, 3-chloro-2,4,5-trifluoro-beta-oxo-, ethyl ester
J-520862
Ethyl beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate
AC-22721
AM85449
Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
Benzenepropanoic acid,3-chloro-2,4,5-trifluoro-b-oxo-, ethyl ester
Ethyl 3-chloro-2,4,5-tri-fluorobenzoyl acetate
Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate
3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoic acid
ethyl beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate
"3-(3-Chloro-2,4,5-trifluoro-phenyl)-3-oxo- propionic acid ethyl ester "
AMBZ0381
Ethyl 3-(3-chloro-2,4,5-trifluoro-phenyl)-
ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

MDL Number

MFCD09037898

Customs Code

2918300090

FAQ

What are the physical and chemical properties of Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4)?

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4) is a colorless to white crystalline solid with a molecular weight of approximately 321.02 g/mol. It has low water solubility and is soluble in organic solvents like acetone and dichloromethane. It is moderately reactive, particularly towards nucleophiles and bases. This compound is stable under normal conditions but should be stored in a tightly sealed container to prevent exposure to moisture and light.

How is Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4) typically synthesized?

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4) is synthesized from 3-chloro-2,4,5-trifluorophenol and acetyl chloride in the presence of a catalytic amount of aluminum chloride. The reaction involves acylation of the phenol, followed by esterification with ethyl alcohol. Common solvents include dichloromethane. The yield is typically around 70%, with good selectivity for the desired product.

What industries use Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4)?

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4) is used in the pharmaceutical industry for intermediate applications and in the synthesis of certain active pharmaceutical ingredients (APIs). It also has potential applications in the polymer industry, particularly in the development of fluorinated polymers with unique properties. Additionally, it can be used in chemical sensing technologies due to its reactivity.

What precautions should be taken when handling Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4)?

When handling Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate (CAS: 101987-86-4), it is important to wear appropriate personal protective equipment (PPE) including gloves, safety goggles, and lab coat. Work should be conducted in a well-ventilated area or fume hood. Spills should be handled by carefully collecting the material and disposing of it according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed information on handling and disposal procedures.