Ethyl o-(trifluoromethyl)benzoate

C10H9F3O2CAS 577-62-8218.18 g/mol

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OOFFF
Alkyl halideEster

Properties

Molecular formula
C10H9F3O2
Molar mass
218.18 g/mol
Exact mass
218.0555 Da
Boiling point
90–91 °C (at 10 Torr)
logP
2.88Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
577-62-8
SMILES
CCOC(=O)c1ccccc1C(F)(F)F
InChIKey
BQLMZZVRHPZRBQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3

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Names and synonyms

4 names
  • Benzoic acid, 2-(trifluoromethyl)-, ethyl ester
  • o-Toluic acid, α,α,α-trifluoro-, ethyl ester
  • Ethyl 2-(trifluoromethyl)benzoate
  • 2-Trifluoromethylbenzoic acid ethyl ester

Work with Ethyl o-(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

Diethyl phthalate84-66-267 % similar Ethyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate89424-17-966 % similar Methyl 2-(trifluoromethyl)benzoate344-96-765 % similar Ethyl 2-(Trifluoromethyl)nicotinate208517-35-562 % similar Ethyl o-fluorobenzoate443-26-561 % similar 2-(Trifluoromethyl)propiophenone16185-96-958 % similar Ethyl 2-bromobenzoate6091-64-158 % similar Ethyl 2-methylbenzoate87-24-158 % 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 4-trifluoromethylbenzoate583-02-8 3-(3-Trifluoromethylphenyl)propanoic acid585-50-2 Ethyl 3-(trifluoromethyl)benzoate76783-59-0 2-(Trifluoromethyl)benzenepropanoic acid94022-99-8

Elsewhere

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