Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

C₁₁H₉F₃O₃CAS 769195-26-8246.19 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
logP: 1.78Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

769195-26-8

SMILES

COC(=O)CC(=O)CC1=CC(=C(C=C1F)F)F

InChIKey

XDQLWVSUKUDAEO-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

3-Oxo-4-(2,4,5-trifluoro-phenyl)-butyric acid methyl ester

Work with Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

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

1,5-Dimethyl 3-oxopentanedioate1830-54-250 % similar Methyl 3-oxopentanoate30414-53-049 % similar Methyl 2-fluorophenylacetate57486-67-648 % similar 2,4,5-Trifluorophenylacetic acid209995-38-045 % similar Dimethyl 3-oxohexanedioate5457-44-345 % similar Methyl 4-chloroacetoacetate32807-28-644 % similar Methyl 4-methoxyacetoacetate41051-15-444 % similar Methyl 3-oxohexanoate30414-54-143 % 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-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-7 Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-7

Elsewhere

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