Ethyl 3,3,3-trifluoro-2-oxopropanoate

C₅H₅F₃O₃CAS 13081-18-0170.09 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₅H₅F₃O₃
Molar mass: 170.09 g/mol
Exact mass: 170.0191 Da
logP: 0.68Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed85.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation96.3% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

13081-18-0

SMILES

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

InChIKey

KJHQVUNUOIEYSV-UHFFFAOYSA-N

InChI

InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Propanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester
Pyruvic acid, trifluoro-, ethyl ester
Ethyl trifluoropyruvate
3,3,3-Trifluoro-2-oxopropanoic acid ethyl ester
Ethyl 2-oxo-3,3,3-trifluoropropanoate
Trifluoropyruvic acid ethyl ester
Ethyl 3,3,3-trifluoropyruvate

Work with Ethyl 3,3,3-trifluoro-2-oxopropanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-165 % similar Diethyl oxalate95-92-156 % similar Methyl trifluoropyruvate13089-11-755 % similar Ethyl trifluoroacetate383-63-155 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-452 % similar Diethyl oxomalonate609-09-650 % similar Ethyl 2-methyl-4,4,4-trifluorocrotonate128227-97-449 % similar Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate1513-60-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4,4,4-trifluoroacetoacetate83643-84-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook