Ethyl (2E)-4,4,4-trifluoro-2-butenoate

C₆H₇F₃O₂CAS 25597-16-4168.12 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester

Properties

Molecular formula: C₆H₇F₃O₂
Molar mass: 168.12 g/mol
Exact mass: 168.0398 Da
Boiling point: 113–117 °C
logP: 1.67Crippen 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 vapor100% of notifiers
H315 Causes skin irritation17% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

25597-16-4

SMILES

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

InChIKey

ZKRJCMKLCDWROR-ONEGZZNKSA-N

InChI

InChI=1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+

Weigh it out

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

Names and synonyms

6 names

2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (2E)-
2-Butenoic acid, 4,4,4-trifluoro-, ethyl ester, (E)-
(E)-Ethyl 4,4,4-trifluorobut-2-enoate
Ethyl (E)-4,4,4-trifluorocrotonate
Ethyl trans-4,4,4-trifluorocrotonate
Ethyl trans-4,4,4-trifluoro-2-butenoate

Work with Ethyl (2E)-4,4,4-trifluoro-2-butenoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl maleate141-05-963 % similar Diethyl fumarate623-91-663 % similar Methyl 4,4,4-trifluorocrotonate85694-31-158 % similar Ethyl trans-crotonate623-70-157 % similar Ethyl 3-ethoxy-2-propenoate1001-26-955 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-955 % similar Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate1513-60-653 % similar Ethyl 3-amino-4,4,4-trifluoro-2-butenoate372-29-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one17129-06-5 1-(Trifluoromethyl)cyclobutanecarboxylic acid277756-45-3 2,2,2-Trifluoroethyl methacrylate352-87-4 (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one59938-06-6

Elsewhere

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