Ethyl 2,3,4,5,6-pentafluorobenzoate

C₉H₅F₅O₂CAS 4522-93-4240.13 g/mol

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Aryl halide Ester

Properties

Molecular formula: C₉H₅F₅O₂
Molar mass: 240.13 g/mol
Exact mass: 240.0210 Da
Boiling point: 63 °C (at 5 Torr)
logP: 2.56Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

4522-93-4

SMILES

CCOC(=O)c1c(F)c(F)c(F)c(F)c1F

InChIKey

DFUDMSIRGGTHGI-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3

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Names and synonyms

5 names

Benzoic acid, 2,3,4,5,6-pentafluoro-, ethyl ester
Benzoic acid, pentafluoro-, ethyl ester
Ethyl pentafluorobenzoate
(Ethoxycarbonyl)pentafluorobenzene
Pentafluorobenzoic acid ethyl ester

Work with Ethyl 2,3,4,5,6-pentafluorobenzoate

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 2,3,4,5-tetrafluorobenzoate122894-73-957 % similar Ethyl 4-fluorobenzoate451-46-750 % similar Diethyl terephthalate636-09-950 % similar Tetrafluorophthalic anhydride652-12-050 % similar Ethyl 2,4,6-trimethylbenzoate1754-55-849 % similar Diethyl phthalate84-66-247 % similar Ethyl 3,4-difluorobenzoate144267-96-946 % similar Ethyl 3-fluorobenzoate451-02-546 % similar

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

Elsewhere

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