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571-55-1 molecular structure
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ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

ChemBase ID: 97542
Molecular Formular: C9H11F3O4
Molecular Mass: 240.1764496
Monoisotopic Mass: 240.06094349
SMILES and InChIs

SMILES:
O(C(=O)/C(=C/OCC)/C(=O)C(F)(F)F)CC
Canonical SMILES:
CCO/C=C(\C(=O)C(F)(F)F)/C(=O)OCC
InChI:
InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKey:
XNGGOXOLHQANRB-UHFFFAOYSA-N

Cite this record

CBID:97542 http://www.chembase.cn/molecule-97542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
IUPAC Traditional name
ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
Synonyms
2-Ethoxymethylene-4,4,4-trifluoro-3-oxobutyric acid ethyl ester
Ethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutyrate
ethyl 3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylate
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate,mixture of cis and trans
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate
Ethyl 2-(ethoxymethylene)-3-oxo-4,4,4-trifluorobutanoate 97%
2-(乙氧基亚甲基)-4,4,4-三氟-3-氧代丁酸乙酯
2-(乙氧基亚甲基)-4,4,4-三氟-3-氧代丁酸乙酯(顺反异构体混合物)
CAS Number
571-55-1
MDL Number
MFCD00052716
MFCD02677683
PubChem SID
24867645
162084149
PubChem CID
6185754

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1974027  LogD (pH = 7.4) 2.1974027 
Log P 2.1974027  Molar Refractivity 48.9222 cm3
Polarizability 18.272802 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80-82 °C/1 mmHg(lit.) expand Show data source
80-82°C/1mm expand Show data source
80-82°C/1mm expand Show data source
Flash Point
104 °C expand Show data source
104°C expand Show data source
104°C(220°F) expand Show data source
219.2 °F expand Show data source
Density
1.235 expand Show data source
1.235 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4290 expand Show data source
n20/D 1.429(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
97% expand Show data source
TECH expand Show data source
Linear Formula
CF3COC(=CHOC2H5)CO2C2H5 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC4732 external link
Mixture of cis/trans isomers
Sigma Aldrich - 441236 external link
Packaging
10 g in glass bottle
Application
Used to prepare biologically active novel thiazole-based heterocycles,1 pyridinecarboxylic acids,2,3 and pyrimidinecarboxylic acids.4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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