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

C9H5F5O2CAS 4522-93-4240.13 g/mol

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Aryl halideEster

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 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
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

Weigh it out

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Names and synonyms

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

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-methyl-4,5,6,7-tetrafluorobenzofuran-3-carboxylate3265-71-258 % similar Ethyl 2H-tetrafluorobenzoate122894-73-957 % similar Ethyl (pentafluorobenzoyl)acetate3516-87-856 % similar Methyl pentafluorobenzoate36629-42-255 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-450 % similar Ethyl 4-fluorobenzoate451-46-750 % similar Diethyl terephthalate636-09-950 % similar Tetrafluorophthalic anhydride652-12-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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