Ethyl 2-methyl-4,4,4-trifluorocrotonate

C₇H₉F₃O₂CAS 128227-97-4182.14 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₇H₉F₃O₂
Molar mass: 182.14 g/mol
Exact mass: 182.0555 Da
logP: 2.06Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H226 Flammable liquid and vapor50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% 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

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

128227-97-4

SMILES

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

InChIKey

PQNRXTIKMSOZQI-SNAWJCMRSA-N

InChI

InChI=1S/C7H9F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h4H,3H2,1-2H3/b5-4+

Weigh it out

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

Work with Ethyl 2-methyl-4,4,4-trifluorocrotonate

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 tiglate5837-78-563 % similar Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-049 % similar Diethyl oxalate95-92-148 % similar Diethyl ethylidenemalonate1462-12-047 % similar Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-446 % similar Ethyl pyruvate617-35-645 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-445 % similar 1,3-Diethyl 2-(1-methylethylidene)propanedioate6802-75-144 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate24490-03-7 Poly(difluoromethylene), α-fluoro-ω-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-65530-66-7

Elsewhere

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