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Molecule
2,3,5,6-Tetrafluorothiophenol
CAS: 769-40-4 · C6H2F4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 769-40-4
- Molecular Formula
- C6H2F4S
- Molecular Mass
- 182.14 g/mol
Identifiers
CAS Registry Number
769-40-4
SMILES
Fc1cc(F)c(F)c(S)c1F
InChI Key
IGOGJHYWSOZGAE-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
Names and Synonyms
- 2,3,5,6-Tetrafluorothiophenol Synonym
- Benzenethiol, 2,3,5,6-tetrafluoro- Synonym
- 2,3,5,6-Tetrafluorobenzenethiol Synonym
- 2,3,5,6-Tetrafluorothiophenol Synonym
- NSC 96887 Synonym
- 2,3,5,6-Tetrafluorophenylthiol Synonym
- 2,3,5,6-Tetrafluorobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.14 g/mol | CAS Common Chemistry |
| 182.141 g/mol | RDKit | |
| 182.134 g/mol | chempirical lib | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(S)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H | CAS Common Chemistry |
| InChI Key | InChIKey=IGOGJHYWSOZGAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrafluorothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5317000000000003 | RDKit |
| 2.5317 | RDKit | |
| Molar Refractivity | 33.52600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.981333944 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.
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MW = 182.14 g/mol. Edit any field — others recompute live.
