Methyl 4,4,4-trifluoroacetoacetate

C₅H₅F₃O₃CAS 83643-84-9170.09 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 swallowed57.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

83643-84-9

SMILES

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

InChIKey

LKMUBWWZTSZGGV-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with Methyl 4,4,4-trifluoroacetoacetate

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

Methyl 4,4-dimethyl-3-oxopentanoate55107-14-764 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-661 % similar Isopropyl 4,4,4-trifluoroacetoacetate175230-50-959 % similar Dimethyl malonate108-59-856 % similar Hexafluoroacetylacetone1522-22-156 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-452 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-250 % similar 1,1,1-Trifluoroacetylacetone367-57-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook