Back to Search
Molecule
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
Identifiers
CAS Registry Number
326-91-0
SMILES
O=C(CC(=O)C(F)(F)F)c1cccs1
InChI Key
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
Names and Synonyms
- Thenoyltrifluoroacetone Common Name
- 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)- Synonym
- 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione Synonym
- 2-Thenoyltrifluoroacetone Synonym
- TTA Synonym
- TTB Synonym
- Thenoyltrifluoroacetone Synonym
- 1-Thenoyl-3,3,3-trifluoroacetone Synonym
- 1,1,1-Trifluoro-4-(2-thienyl)-2,4-butanedione Synonym
- 1,1,1-Trifluoro-3-(2-thenoyl)acetone Synonym
- α-Thenoyltrifluoroacetone Synonym
- 3,3,3-Trifluoro-1-(2-thenoyl)acetone Synonym
- TTFA Synonym
- TTA (extractant) Synonym
- Thenoyltrifluoroacetylacetone Synonym
- 3-(2-Thienoyl)-1,1,1-trifluoroacetone Synonym
- NSC 405702 Synonym
- NSC 405703 Synonym
- NSC 405704 Synonym
- NSC 405705 Synonym
- NSC 405706 Synonym
- NSC 66544 Synonym
- 4-(2-Thienyl)-1,1,1-trifluoro-2,4-butanedione Synonym
- 2-(4,4,4-Trifluoroacetoacetyl)thiophene Synonym
- 1-(2-Thienyl)-4,4,4-trifluorobutane-1,3-dione Synonym
- 1-(2-Thienyl)-4,4,4-trifluoro-1,3-butanedione Synonym
- 4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.19 g/mol | CAS Common Chemistry |
| 222.187 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 221.99623506 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 222.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3O2S.
