Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate

C₁₁H₉F₃O₃CAS 98349-24-7246.19 g/mol

Open in Covalent MOL file

Aryl halide Ester Ketone

Properties

Molecular formula: C₁₁H₉F₃O₃
Molar mass: 246.19 g/mol
Exact mass: 246.0504 Da
Boiling point: 92 °C (at 0.08 Torr)
logP: 2.24Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

98349-24-7

SMILES

CCOC(=O)CC(=O)c1cc(F)c(F)cc1F

InChIKey

OTCJYVJORKMTHX-UHFFFAOYSA-N

InChI

InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3

Weigh it out

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

Names and synonyms

5 names

Benzenepropanoic acid, 2,4,5-trifluoro-β-oxo-, ethyl ester
Ethyl 2,4,5-trifluorobenzoylacetate
3-Oxo-3-(2,4,5-trifluorophenyl)propionic acid ethyl ester
2,4,5-Trifluoro-β-oxobenzenepropanoic acid ethyl ester
Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

Work with Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate

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 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate94695-50-873 % similar 3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester1479-24-968 % similar Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate101987-86-466 % similar Ethyl (pentafluorobenzoyl)acetate3516-87-855 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-455 % similar 3-(3-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester33166-77-755 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-753 % similar Ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate89424-17-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-6 Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate769195-26-8 Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-7

Elsewhere

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