Ethyl 4,4,4-trifluoro-3-oxobutanoate

Basic Information

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CAS Number

372-31-6

Molecular Formula

C6H7F3O3

Molecular Weight

184.11 g/mol

Basic Physical Properties

Melting Point

-39 ºC

Boiling Point

132°C

Water Solubility

10 g/L (20 ºC)

Solubility

10g/l

Refractive Index

n20/D 1.375(lit.)

SMILES

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CCOC(=O)CC(=O)C(F)(F)F

InChI

InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChIKey

OCJKUQIPRNZDTK-UHFFFAOYSA-N

LogP

1.0710000000000002

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

185

Safety Information

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GHS Hazard Pictograms

H226

H302

H412

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H412 Harmful to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 3 Class 3

Synonyms & References

English

Q17321524
ethyl 4,4,4,-trifluoroacetoacetate
Ethyl 4,4,4-trifluoro-3-oxobutanoate
Ethyl 4,4,4-trifluoroacetoacetate, 99%
CHEMBL152164
KM9XB46R5T
Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester
BDBM50121956
4,4,4-trifluoro-acetoacetic acid ethyl ester
4,4,4-trifluoro-3-oxo-butanoic acid ethyl ester
D77220
4,4,4-trifluoro-3-oxobutanoic acid ethyl ester
NSC 42739
J-802209
DTXSID5059905
AI3-52657
F0001-1070
NS00002564
ethyl 3-oxo-4,4,4-trifluoroacetoacetate
Ethyl (trifluoroacetyl)acetate
SCHEMBL77331
Ethyl .gamma.,.gamma.,.gamma.-trifluoroacetoacetate
ethyl triflouroacetoacetate
ethyl 4,4-trifluoroacetoacetate
ethyl 4,4,4-trifluoro-3-oxo-butanoate
Q-102541
4,4,4-Trifluoro-3-oxo-butyric acid ethyl ester
BCP27409
NSC-42739
Ethyl 4,4,4-trifluoroacetoacetate, Lonza quality, >=98.0% (GC)
ethyl-4,4,4-trifluoro-3-oxobutanoate

MDL Number

MFCD00000424

Customs Code

2942000000

FAQ

What is Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6)?

Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) is a fluorinated ester with the chemical formula C6H8F3O3. It is a colorless liquid characterized by its high reactivity due to the trifluoromethyl group, making it a valuable intermediate in organic synthesis. The compound exhibits stability under standard conditions but requires careful handling due to its fluorinated nature and potential for chemical reactivity.

What are the main uses of Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6)?

Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) is widely used in pharmaceuticals as a precursor for drug development, particularly in synthesizing fluorinated compounds with enhanced bioavailability. It also serves as an industrial reagent in polymer production and organic chemistry research. Its applications include agrochemicals, specialty materials, and as a building block for fluorinated esters in chemical manufacturing.

Is Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) safe?

Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) is generally considered safe when handled properly. However, it may pose health risks if inhaled, ingested, or exposed to skin, necessitating protective measures such as gloves, goggles, and ventilation. Safety guidelines recommend adherence to OSHA standards and proper disposal to minimize environmental impact. Always consult safety data sheets (SDS) for detailed handling protocols.

How should Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) be stored?

Ethyl 4,4,4-trifluoro-3-oxobutanoate (CAS: 372-31-6) should be stored in a cool, dry, and well-ventilated area, away from light and moisture. Maintain storage temperature below 25°C and use airtight containers made of glass or high-density polyethylene to ensure stability. Avoid exposure to incompatible substances and store in a designated chemical storage cabinet to prevent degradation and ensure safety.