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372-31-6 molecular structure
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ethyl 4,4,4-trifluoro-3-oxobutanoate

ChemBase ID: 6556
Molecular Formular: C6H7F3O3
Molecular Mass: 184.1131896
Monoisotopic Mass: 184.03472874
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)CC(=O)OCC
Canonical SMILES:
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

Cite this record

CBID:6556 http://www.chembase.cn/molecule-6556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,4,4-trifluoro-3-oxobutanoate
IUPAC Traditional name
ethyl 4,4,4-trifluoro-3-oxobutanoate
Synonyms
Ethyl 4,4,4-trifluoroacetoacetate
ETHYL TRIFLUOROACETOACETATE
Ethyl 4,4,4-trifluoro-3-oxobutanoate
Ethyl 4,4,4-trifluoro-3-oxobutanoate
Ethyl 4,4,4-trifluoroacetoacetate 98%
Ethyl 3-oxo-4,4,4-trifluorobutyrate
Ethyl 4,4,4-trifluoroacetoacetate
4,4,4-Trifluoroacetoacetic acid ethyl ester
Ethyl trifluoroacetoacetate
三氟乙酰乙酸乙酯
4,4,4-三氟乙酰乙酸乙酯
三氟乙酰乙酸乙酯
CAS Number
372-31-6
EC Number
206-750-7
MDL Number
MFCD00000424
Beilstein Number
608353
PubChem SID
24894598
160969863
24889513
PubChem CID
67793

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.052113  H Acceptors
H Donor LogD (pH = 5.5) 1.6323239 
LogD (pH = 7.4) 1.546297  Log P 1.633539 
Molar Refractivity 33.0668 cm3 Polarizability 12.449252 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-30°C expand Show data source
-39°C expand Show data source
Boiling Point
129-130 °C(lit.) expand Show data source
129-130°C expand Show data source
129-130°C expand Show data source
70°C/100mm expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
38°C expand Show data source
38°C(100°F) expand Show data source
Density
1.259 expand Show data source
1.259 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.3750 expand Show data source
1.3758 expand Show data source
1.3760 expand Show data source
n20/D 1.375(lit.) expand Show data source
n20/D 1.376 expand Show data source
Storage Warning
Flammable/Harmful expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22-52/53 expand Show data source
Safety Statements
36-61 expand Show data source
61 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H412 expand Show data source
H301-H226-H402-H412 expand Show data source
GHS Precautionary statements
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
Lonza quality expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.20% water (Karl Fischer) expand Show data source
Linear Formula
CF3COCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211918 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - PC3280 external link
J. Chem. Soc., Chem. Commun., 83 (1989): a report on the different factors efffecting C- vs O- alkylation.
Sigma Aldrich - 689106 external link
Analysis Note
color values: L*98.00-100.50 (CIELAB)
Packaging
1 kg in poly bottle
Sigma Aldrich - E50205 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For discussion of factors influencing O- vs C-alkylation, see: J. Chem. Soc., Chem. Commun., 83 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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