Ethyl (pentafluorobenzoyl)acetate

C₁₁H₇F₅O₃CAS 3516-87-8282.17 g/mol

Open in Covalent MOL file

Aryl halide Ester Ketone

Properties

Molecular formula: C₁₁H₇F₅O₃
Molar mass: 282.17 g/mol
Exact mass: 282.0315 Da
logP: 2.52Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor97.5% of notifiers
H302 Harmful if swallowed97.5% of notifiers
H312 Harmful in contact with skin97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

3516-87-8

SMILES

CCOC(=O)CC(=O)C1=C(C(=C(C(=C1F)F)F)F)F

InChIKey

SFYYMUUQGSQVFT-UHFFFAOYSA-N

InChI

InChI=1S/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h2-3H2,1H3

Weigh it out

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Work with Ethyl (pentafluorobenzoyl)acetate

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-oxobenzenepropanoate94695-50-863 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-456 % similar Ethyl 2,3,4,5,6-pentafluorobenzoate4522-93-456 % similar Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-755 % similar 3-(2-Fluoro-phenyl)-3-oxo-propionic acid ethyl ester1479-24-954 % similar Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate101987-86-453 % similar Diethyl malonate105-53-353 % similar Ethyl benzoylacetate94-02-053 % similar

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

Elsewhere

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