Ethyl 3-(trifluoromethyl)benzoate

C10H9F3O2CAS 76783-59-0218.18 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
28–29 °C (at 0.19 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 2 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
76783-59-0
SMILES
CCOC(=O)c1cccc(C(F)(F)F)c1
InChIKey
MHNBTKIAHHECCQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3

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

Names and synonyms

3 names
  • Benzoic acid, 3-(trifluoromethyl)-, ethyl ester
  • Ethyl m-(trifluoromethyl)benzoate
  • 3-(Trifluoromethyl)benzoic acid ethyl ester

Work with Ethyl 3-(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 3,5-bis(trifluoromethyl)benzoate96617-71-973 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-369 % similar Methyl 3-(trifluoromethyl)benzoate2557-13-367 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-666 % similar Ethyl 3-fluorobenzoate451-02-564 % similar Ethyl m-chlorobenzoate1128-76-360 % similar Ethyl 3-methylbenzoate120-33-260 % similar Ethyl 3-bromobenzoate24398-88-760 % 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 Ethyl 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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