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2-(Trifluoromethyl)-9H-Thioxanthen-9-One
CAS: 1693-28-3 | C14H7F3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1693-28-3
Molecular Formula:
C14H7F3OS
Molecular Mass:
280.27 g/mol
Names and Synonyms:
2-(Trifluoromethyl)-9H-Thioxanthen-9-One
9H-Thioxanthen-9-one, 2-(trifluoromethyl)-
Thioxanthen-9-one, 2-(trifluoromethyl)-
2-(Trifluoromethyl)-9H-thioxanthen-9-one
2-Trifluoromethylthioxanthone
2-(Trifluoromethyl)thioxanthen-9-one
2-Trifluoromethyl-9-thioxanthone
Identifiers:
SMILES:
O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
InChI:
InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
Key Properties
Melting Point
147-148 °C @ Solvent: Cyclohexane
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 | 280.27 g/mol | CAS Common Chemistry |
| 280.016970504 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2SC3=CC=C(C=C13)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NEWRXGDGZGIHIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)-9H-thioxanthen-9-one | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.433500000000001 | RDKit |
| Molar Refractivity | 70.60300000000001 | RDKit |
