Ethyl 2H-tetrafluorobenzoate

C₉H₆F₄O₂CAS 122894-73-9222.14 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₉H₆F₄O₂
Molar mass: 222.14 g/mol
Exact mass: 222.0304 Da
logP: 2.42Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Benzoic acid, 2,3,4,5-tetrafluoro-, ethyl ester
Ethyl 2,3,4,5-tetrafluorobenzoate
2,3,4,5-Tetrafluorobenzoic acid ethyl ester

Work with Ethyl 2H-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

Methyl 2,3,4,5-tetrafluorobenzoate5292-42-264 % similar 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

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

Same formula

2-Fluoro-6-(trifluoromethyl)phenylacetic acid179946-32-8 3-Fluoro-5-(trifluoromethyl)phenylacetic acid195447-79-1 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-4 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-4 3-Fluoro-4-(trifluoromethyl)phenylacetic acid238754-67-1 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-35-3 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde35295-36-4

Elsewhere

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