Methyl trifluoropyruvate

C₄H₃F₃O₃CAS 13089-11-7156.06 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₄H₃F₃O₃
Molar mass: 156.06 g/mol
Exact mass: 156.0034 Da
logP: 0.29Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor97.9% of notifiers
H315 Causes skin irritation14.6% of notifiers
H319 Causes serious eye irritation14.6% of notifiers
H335 May cause respiratory irritation12.5% of notifiers

Aggregated from 48 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

13089-11-7

SMILES

COC(=O)C(=O)C(F)(F)F

InChIKey

XGLLQDIWQRQROJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3

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Names and synonyms

1 names

Methyl 3,3,3-trifluoro-2-oxopropanoate

Work with Methyl trifluoropyruvate

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 3,3,3-trifluoro-2-oxopropanoate13081-18-055 % similar Methyl 3,3-difluoro-2-(trifluoromethyl)acrylate685-09-655 % similar Methyl trifluoroacetate431-47-050 % similar Dimethyl oxalate553-90-250 % similar Methyl 2-fluoroacrylate2343-89-741 % similar Methyl pyruvate600-22-641 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-941 % similar Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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