Ethyl 4-trifluoromethylbenzoate

C10H9F3O2CAS 583-02-8218.18 g/mol

Open in Covalent MOL file
OOFFF
Alkyl halideEster

Properties

Molecular formula
C10H9F3O2
Molar mass
218.18 g/mol
Exact mass
218.0555 Da
Boiling point
80–80.5 °C (at 5.5 Torr)
logP
2.88Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
583-02-8
SMILES
CCOC(=O)c1ccc(C(F)(F)F)cc1
InChIKey
ZQDADDSPMCHZPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 4-(trifluoromethyl)-, ethyl ester
  • p-Toluic acid, α,α,α-trifluoro-, ethyl ester
  • Ethyl p-trifluoromethylbenzoate
  • Ethyl 4-(trifluoromethyl)benzoate

Work with Ethyl 4-trifluoromethylbenzoate

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 3,5-bis(trifluoromethyl)benzoate96617-71-971 % similar Diethyl terephthalate636-09-970 % similar Ethyl 4-(1,1-dimethylethyl)benzoate5406-57-569 % similar 4-Trifluoromethylbenzoic anhydride25753-16-664 % similar Diethyl 4,4'-biphenyldicarboxylate47230-38-664 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-063 % similar Ethyl 4-fluorobenzoate451-46-763 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-2 Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-2 3-(4-(Trifluoromethyl)phenyl)propionic Acid53473-36-2 Ethyl o-(trifluoromethyl)benzoate577-62-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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