Ethyl 4,4,4-trifluoroacetoacetate structure

3D Mol Similar

Ethyl 4,4,4-trifluoroacetoacetate

Iupac Name：ethyl 4,4,4-trifluoro-3-oxobutanoate

CAS No.: 372-31-6

Molecular Weight：184.11319

Modify Date.: 2022-11-08 13:19

Introduction: Intermediate for agro chemicals and pharmaceuticals (mefloquine). Product Data Sheet View more+

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1. Names and Identifiers

1.1 Name: Ethyl 4,4,4-trifluoroacetoacetate
1.2 Synonyms: [372-31-6] 206-750-7 4,4,4-trifluoro-3-oxobutanoic acid ethyl ester 4,4,4-Trifluoroacetoacetic Acid Ethyl Ester Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester Butanoic acid, 2,2,4-trifluoro-3-oxo-, ethyl ester Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester EINECS 206-750-7 ETFAA Ethyl (trifluoroacetyl)acetate Ethyl 2,2,4-trifluoro-3-oxobutanoate Ethyl 3-oxo-4,4,4-trifluorobutyrate ethyl 3-trifluoromethyl-3-oxopropanoate ethyl 3-trifluoromethyl-3-oxopropionate Ethyl 4,4,4-trifluor Ethyl 4,4,4-trifluoro acetoacetate ethyl 4,4,4-trifluoro-3-ketobutyrate Ethyl 4,4,4-trifluoro-3-oxobutanoate ethyl 4,4,4-trifluoro-acetoacetate ETHYL 4,4,4-TRIFLUOROACETOACTATE Ethyl trifluoroacetoacetate Ethyl-4,4,4-Trifluoroacetoacetate Ethyl4,4,-Trifluoroacetoacetate MFCD00000424

1.3 CAS No.: 372-31-6

1.4 CID: 67793

1.5 EINECS(EC#): 206-750-7

1.6 Molecular Formula: C6H7F3O3 (isomer)

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

1.8 InChkey: OCJKUQIPRNZDTK-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)CC(=O)C(F)(F)F

1.10 Isomers Smiles: CCOC(=O)CC(=O)C(F)(F)F

2. Properties

2.1 Density: 1.259

2.1 Melting point: -39℃

2.1 Boiling point: 131℃ (709 mmHg)

2.1 Refractive index: 1.375-1.378

2.1 Flash Point: 28℃

2.1 Precise Quality: 184.03500

2.1 PSA: 43.37000

2.1 logP: 1.07100

2.1 Solubility: 10g/l

2.2 Appearance: Clear liquid

2.3 Storage: Flammables area

2.4 Chemical Properties: Clear liquid

2.5 Color/Form: Clear colorless to slightly yellow

2.6 PH: 6.2 (10g/l, H2O, 20℃)

2.7 pKa: 7.76±0.10(Predicted)

2.8 Water Solubility: 10 g/L (20 oC)

2.9 Stability: Stable under normal temperatures and pressures.

2.10 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Usage: Intermediate for agro chemicals and pharmaceuticals (mefloquine). Product Data Sheet

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R10;R22

4.1 Safety Statements: S16

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H302-H412

4.1 RIDADR: UN 3272

4.1 Caution Statement: P273

4.1 WGK Germany: 2

4.1 Safety: Safety Information of Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6):
Hazard Codes:?XnFC,Xi
Risk Statements: 10-22-52/53?
R10:Flammable.?
R22:Harmful if swallowed.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 61-16?
S16:Keep away from sources of ignition.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3272 3/PG 3
WGK Germany: 2
Hazard Note: Flammable/Corrosive
TSCA: T
HazardClass: 3
PackingGroup: III

4.2 Specification: ?Ethyl 4,4,4-trifluoroacetoacetate (CAS NO.372-31-6), its Synonyms are Ethyl trifluoroacetoacetate ; Ethyl (trifluoroacetyl)acetate ; Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester ; Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P273 Avoid release to the environment.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

372-31-6Total: 15 Synthesis Route

141-78-6 640 Suppliers

372-31-6 298 Suppliers

Literatures:
Swarts Bulletin des Societes Chimiques Belges, 1926 , vol. 35, p. 414 Bulletin de la Classe des Sciences, Academie Royale de Belgique, 1926 , vol. <5> 12, p. 680,692 Chem. Zentralbl., 1927 , vol. 98, # I p. 996,1286
Yield: null

652-71-1

372-31-6 298 Suppliers

Literatures:
Weygand,F.; Bestmann,H.J. Angewandte Chemie, 1960 , vol. 72, p. 535 - 554
Yield: null

2559-41-3

372-31-6 298 Suppliers

Literatures:
Weygand,F.; Bestmann,H.J. Angewandte Chemie, 1960 , vol. 72, p. 535 - 554
Yield: null

View all

8. Precursor and Product

precursor:

64-17-5

129657-54-1

141-78-6

867-13-0

459-72-3

623-73-4

197850-97-8

433-27-2

454-31-9

383-63-1

2559-41-3

106260-08-6

652-71-1

18955-75-4

693817-83-3

400-53-3

2707-65-5

View all

product :

175137-38-9

141-97-9

188936-10-9

401-73-0

344-72-9

741717-63-5

363-58-6

94609-23-1

149771-09-5

372-30-5

72850-79-4

154934-97-1

10556-91-9

382-40-1

117724-62-6

4544-43-8

685-69-8

92955-45-8

208517-35-5

657-58-9

175277-73-3

96145-98-1

155377-19-8

421-50-1

372-29-2

View all

9. Other Information

9.0 Usage: Ethyl trifluoroacetoacetate is used as an intermediate in synthetic chemistry. It is also used as an intermediate for agro chemicals and pharmaceuticals. Further, it is used in the preparation of fluorinated 2-thiouracil analogs as antithyroid agents.

10. Computational chemical data

Molecular Weight: 184.11319g/mol
Molecular Formula: C₆H₇F₃O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 184.03472857
Monoisotopic Mass: 184.03472857
Complexity: 185
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 43.4
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACASggBICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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