chempirical

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

C11H9F3O3CAS 98349-24-7246.19 g/mol

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Aryl halideEsterKetone

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 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

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

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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 Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate101987-86-466 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-455 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-753 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-349 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-048 % similar Ethyl (3,4,5-trimethoxybenzoyl)acetate3044-56-248 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate212755-77-6

Elsewhere

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