Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

C₁₁H₉F₃O₃CAS 93618-66-7246.19 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

H302 Harmful if swallowed50% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

93618-66-7

SMILES

COC(=O)CC(=O)C1=CC(=CC=C1)C(F)(F)F

InChIKey

RPRMYRPHNDGZOY-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

Methyl 3-(trifluoromethyl)benzoylacetate

Work with Methyl 3-oxo-3-[3-(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-[3-(trifluoromethyl)phenyl]propanoate1717-42-673 % similar 3'-(Trifluoromethyl)propiophenone1533-03-562 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-362 % similar 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone2003-10-358 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-755 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-554 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-352 % similar Methyl β-oxo-3-pyridinepropanoate54950-20-852 % 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 Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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