chempirical

Thenoyltrifluoroacetone

C8H5F3O2SCAS 326-91-0222.18 g/mol

Open in Covalent MOL file
OOFFFS
Alkyl halideKetone

Properties

Molecular formula
C8H5F3O2S
Molar mass
222.18 g/mol
Exact mass
221.9962 Da
Melting point
42 °C
Boiling point
96–98 °C
logP
2.45Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 80 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
326-91-0
SMILES
O=C(CC(=O)C(F)(F)F)c1cccs1
InChIKey
TXBBUSUXYMIVOS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

Weigh it out

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

Names and synonyms

25 names · show all
  • 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-
  • 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione
  • 2-Thenoyltrifluoroacetone
  • TTA
  • TTB
  • 1-Thenoyl-3,3,3-trifluoroacetone
  • 1,1,1-Trifluoro-4-(2-thienyl)-2,4-butanedione
  • 1,1,1-Trifluoro-3-(2-thenoyl)acetone
  • α-Thenoyltrifluoroacetone
  • 3,3,3-Trifluoro-1-(2-thenoyl)acetone
  • TTFA
  • TTA (extractant)
  • Thenoyltrifluoroacetylacetone
  • 3-(2-Thienoyl)-1,1,1-trifluoroacetone
  • NSC 405702
  • NSC 405703
  • NSC 405704
  • NSC 405705
  • NSC 405706
  • NSC 66544
  • 4-(2-Thienyl)-1,1,1-trifluoro-2,4-butanedione
  • 2-(4,4,4-Trifluoroacetoacetyl)thiophene
  • 1-(2-Thienyl)-4,4,4-trifluorobutane-1,3-dione
  • 1-(2-Thienyl)-4,4,4-trifluoro-1,3-butanedione
  • 4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione

Work with Thenoyltrifluoroacetone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione559-94-466 % similar 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-757 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-651 % similar 1-(2-Thienyl)-1-propanone13679-75-951 % similar 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione326-90-951 % similar 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester13669-10-850 % similar 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-449 % similar 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione18931-60-749 % similar

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

Same formula

4-[(Trifluoromethyl)thio]benzoic acid330-17-6 3-(Trifluoromethylthio)benzoic acid946-65-6

Elsewhere

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