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Thenoyltrifluoroacetone
CAS: 326-91-0 | C8H5F3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-91-0
Molecular Formula:
C8H5F3O2S
Molecular Mass:
222.19 g/mol
Names and Synonyms:
Thenoyltrifluoroacetone
1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-
4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione
2-Thenoyltrifluoroacetone
TTA
TTB
Thenoyltrifluoroacetone
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
Identifiers:
SMILES:
O=C(CC(=O)C(F)(F)F)c1cccs1
InChI:
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
Key Properties
Boiling Point
96-98 °C
CAS Common Chemistry
Melting Point
42 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.19 g/mol | CAS Common Chemistry |
| 222.187 g/mol | RDKit | |
| 221.99623506 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thenoyltrifluoroacetone | CAS Common Chemistry |
| Boiling Point | 96-98 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC=CC1)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXBBUSUXYMIVOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Thenoyltrifluoroacetone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4523 | RDKit |
| Molar Refractivity | 44.32850000000001 | RDKit |
