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3-(Trifluoromethoxy)Benzenethiol
CAS: 220239-66-7 | C7H5F3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220239-66-7
Molecular Formula:
C7H5F3OS
Molecular Mass:
194.18 g/mol
Names and Synonyms:
3-(Trifluoromethoxy)Benzenethiol
Benzenethiol, 3-(trifluoromethoxy)-
3-(Trifluoromethoxy)benzenethiol
3-(Trifluoromethyloxy)thiophenol
Identifiers:
SMILES:
FC(F)(F)Oc1cccc(S)c1
InChI:
InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H
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 | 194.18 g/mol | CAS Common Chemistry |
| 194.17700000000002 g/mol | RDKit | |
| 194.00132044 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=C(S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H | CAS Common Chemistry |
| InChI Key | InChIKey=GEJGGOYNWFQKKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethoxy)benzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8739 | RDKit |
| Molar Refractivity | 40.37700000000002 | RDKit |
