chempirical

Ethyl 2,3,4,5-tetrafluorobenzoate

C9H6F4O2CAS 122894-73-9222.14 g/mol

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Aryl halideEster

Properties

Molecular formula
C9H6F4O2
Molar mass
222.14 g/mol
Exact mass
222.0304 Da
logP
2.42Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
122894-73-9
SMILES
CCOC(=O)c1cc(F)c(F)c(F)c1F
InChIKey
SBHMXBYMQZRRLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3

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Names and synonyms

2 names
  • Benzoic acid, 2,3,4,5-tetrafluoro-, ethyl ester
  • 2,3,4,5-Tetrafluorobenzoic acid ethyl ester

Work with Ethyl 2,3,4,5-tetrafluorobenzoate

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-tetrafluoro-β-oxobenzenepropanoate94695-50-863 % similar Ethyl o-fluorobenzoate443-26-558 % similar Ethyl 2,4-difluorobenzoate108928-00-357 % similar Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate79660-46-157 % similar Ethyl 2,3,4,5,6-pentafluorobenzoate4522-93-457 % similar 1-Ethyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl ester100501-62-054 % similar Ethyl 3,4-difluorobenzoate144267-96-953 % similar 1-Ethyl 5-borono-2-fluorobenzoate874219-36-051 % similar

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

Same formula

4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-4 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-4 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-35-3 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-36-4

Elsewhere

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