Ethyl 3,5-bis(trifluoromethyl)benzoate

C₁₁H₈F₆O₂CAS 96617-71-9286.17 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₁H₈F₆O₂
Molar mass: 286.17 g/mol
Exact mass: 286.0428 Da
logP: 3.90Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

96617-71-9

SMILES

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

InChIKey

NBWZJMOEFTYMOF-UHFFFAOYSA-N

InChI

InChI=1S/C11H8F6O2/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.59 (d, J = 1.6 Hz, 2H), 8.21 (t, J = 1.6 Hz, 1H), 4.37 (q, J = 7.0 Hz, 2H), 1.38 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 131.3 (q, J(C,F) = 32.5 Hz), 130.9, 129.8 (q, J(C,F) = 3.8 Hz), 126.6 (sept, J(C,F) = 3.8 Hz), 124.3 (q, J(C,F) = 272.0 Hz), 60.7, 13.6.

[M + H]+

[M + H]+ Calcd for C11H9F6O2 287.0501

[M + Na]+

[M + Na]+ Calcd for C11H8F6NaO2 309.0321

[M − H]−

[M − H]− Calcd for C11H7F6O2 285.0356

Elemental analysis

Anal. Calcd for C11H8F6O2: C, 46.17; H, 2.82.

Weigh it out

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

Work with Ethyl 3,5-bis(trifluoromethyl)benzoate

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 3-(trifluoromethyl)benzoate76783-59-073 % similar Ethyl 4-trifluoromethylbenzoate583-02-871 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-465 % similar Methyl 3,5-bis(trifluoromethyl)benzoate26107-80-263 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-959 % similar Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate597532-36-055 % similar Diethyl terephthalate636-09-955 % similar 1-[3,5-Bis(trifluoromethyl)phenyl]-1-propanone85068-34-454 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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