Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate

C₁₁H₉F₃O₃CAS 212755-77-6246.19 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₁₁H₉F₃O₃
Molar mass: 246.19 g/mol
Exact mass: 246.0504 Da
logP: 2.45Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

212755-77-6

SMILES

COC(=O)CC(=O)c1ccccc1C(F)(F)F

InChIKey

CPAGQMQGVDEFOB-UHFFFAOYSA-N

InChI

InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

4 names

Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate
Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester
Methyl 2-[2-(trifluoromethyl)benzoyl]acetate
Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate

Work with Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate

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-oxo-3-[2-(trifluoromethyl)phenyl]propanoate89424-17-971 % similar Methyl 2-(trifluoromethyl)benzoate344-96-762 % similar 2-(Trifluoromethyl)propiophenone16185-96-959 % similar 2-(Trifluoromethyl)phenacyl bromide54109-16-955 % similar Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-252 % similar 2'-(Trifluoromethyl)acetophenone17408-14-951 % similar Ethyl o-(trifluoromethyl)benzoate577-62-850 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-349 % similar

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

Same formula

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate769195-26-8 Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-7 Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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