Ethyl 3-(trifluoromethyl)benzoate

C₁₀H₉F₃O₂CAS 76783-59-0218.18 g/mol

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Alkyl halide Ester

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

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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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

1,3-Diethyl 1,3-benzenedicarboxylate636-53-369 % similar Methyl 3-trifluoromethylbenzoate2557-13-367 % 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 Ethyl 3-aminobenzoate582-33-259 % similar Ethyl 3-hydroxybenzoate7781-98-859 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-2 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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