Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate

C₇H₆F₆O₂CAS 1513-60-6236.11 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₇H₆F₆O₂
Molar mass: 236.11 g/mol
Exact mass: 236.0272 Da
logP: 2.60Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H226 Flammable liquid and vapor75% of notifiers
H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 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

1513-60-6

SMILES

CCOC(=O)C=C(C(F)(F)F)C(F)(F)F

InChIKey

CULZFNOUPBWSIZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H6F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h3H,2H2,1H3

Weigh it out

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

Work with Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate

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 4,4,4-trifluoro-3-methylbut-2-enoate24490-03-769 % similar Ethyl 3-amino-4,4,4-trifluoro-2-butenoate372-29-267 % similar Ethyl 3-(methylamino)-4,4,4-trifluoro-2-butenoate121303-76-265 % similar Ethyl 3,3-diethoxy-2-propenoate32002-24-757 % similar Ethyl 3,3-dimethylacrylate638-10-855 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-453 % similar Diethyl maleate141-05-952 % similar Diethyl fumarate623-91-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Hexafluoroisopropyl methacrylate3063-94-3 1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl prop-2-enoate53038-41-8 2,2,3,4,4,4-Hexafluorobutyl acrylate54052-90-3

Elsewhere

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