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Molecule
3-(Trifluoromethoxy)Benzenethiol
CAS: 220239-66-7 · C7H5F3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220239-66-7
- Molecular Formula
- C7H5F3OS
- Molecular Mass
- 194.18 g/mol
Identifiers
CAS Registry Number
220239-66-7
SMILES
FC(F)(F)Oc1cccc(S)c1
InChI Key
GEJGGOYNWFQKKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)11-5-2-1-3-6(12)4-5/h1-4,12H
Names and Synonyms
- 3-(Trifluoromethoxy)Benzenethiol Systematic Name
- Benzenethiol, 3-(trifluoromethoxy)- Synonym
- 3-(Trifluoromethoxy)benzenethiol Synonym
- 3-(Trifluoromethyloxy)thiophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.18 g/mol | CAS Common Chemistry |
| 194.17700000000002 g/mol | RDKit | |
| 194.177 g/mol | RDKit | |
| 194.17 g/mol | chempirical lib | |
| 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 |
| 2.84 | chempirical lib | |
| Molar Refractivity | 40.37700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 194.00132044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 194.18 g/mol. Edit any field — others recompute live.
