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344-00-3 molecular structure
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ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate

ChemBase ID: 8020
Molecular Formular: C7H9F3O3
Molecular Mass: 198.1397696
Monoisotopic Mass: 198.05037881
SMILES and InChIs

SMILES:
O=C(C(F)(F)F)C(C(=O)OCC)C
Canonical SMILES:
CCOC(=O)C(C(=O)C(F)(F)F)C
InChI:
InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKey:
YLRGPBKEZVHOAW-UHFFFAOYSA-N

Cite this record

CBID:8020 http://www.chembase.cn/molecule-8020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
IUPAC Traditional name
ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
Synonyms
Ethyl 2-methyl-3-oxo-4,4,4-trifluorobutanoate
Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
Ethyl 2-methyl-3-oxo-4,4,4-trifluorobutyrate
2-Methyl-4,4,4-trifluoroacetoacetic acid ethyl ester
Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
Ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
2-甲基-4,4,4-三氟乙酰乙酸乙酯
CAS Number
344-00-3
MDL Number
MFCD00190635
Beilstein Number
1783620
PubChem SID
160971327
PubChem CID
2737204

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.771642  H Acceptors
H Donor LogD (pH = 5.5) 2.1762948 
LogD (pH = 7.4) 2.1585972  Log P 2.176525 
Molar Refractivity 37.6413 cm3 Polarizability 14.196099 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)
Boiling Point
144-146°C expand Show data source
144-146°C expand Show data source
Flash Point
47°C expand Show data source
47°C(116°F) expand Show data source
Density
1.258 expand Show data source
Refractive Index
1.3700 expand Show data source
1.374 expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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