1-(2,3,6-Trifluorophenyl)ethanone

C8H5F3OCAS 208173-22-2174.12 g/mol

Open in Covalent MOL file
OFFF
Aryl halideKetone

Properties

Molecular formula
C8H5F3O
Molar mass
174.12 g/mol
Exact mass
174.0292 Da
logP
2.31Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
208173-22-2
SMILES
CC(=O)c1c(F)ccc(F)c1F
InChIKey
INDGVPJYDRJJPJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3

Weigh it out

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

Names and synonyms

3 names
  • Ethanone, 1-(2,3,6-trifluorophenyl)-
  • 2′,3′,6′-Trifluoroacetophenone
  • 1-(2,3,6-Trifluorophenyl)ethan-1-one

Work with 1-(2,3,6-Trifluorophenyl)ethanone

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

3'-Chloro-2',6'-difluoroacetophenone177942-50-671 % similar 1-(2,6-Difluorophenyl)ethanone13670-99-064 % similar 2,3,6-Trifluorobenzamide207986-22-957 % similar 2',3'-Difluoroacetophenone18355-80-156 % similar 2′,3′,4′,5′,6′-Pentafluoroacetophenone652-29-956 % similar 2,3,6-Trifluorobenzoyl chloride189807-20-355 % similar 2,3,6-Trifluorobenzoic acid2358-29-455 % similar 2'-Chloro-6'-fluoroacetophenone87327-69-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2′,4′,5′-Trifluoroacetophenone129322-83-4 3',4',5'-Trifluoroacetophenone220141-73-1 1-(2,3,4-Trifluorophenyl)ethan-1-one243448-15-9 2,2,2-Trifluoro-1-phenylethanone434-45-7 2-(Trifluoromethyl)benzaldehyde447-61-0 3-(Trifluoromethyl)benzaldehyde454-89-7 4-(Trifluoromethyl)benzaldehyde455-19-6 2',4',6'-Trifluoroacetophenone51788-77-3

Elsewhere

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