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2,3,5,6-Tetrafluorothiophenol
CAS: 769-40-4 | C6H2F4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-40-4
Molecular Formula:
C6H2F4S
Molecular Mass:
182.14 g/mol
Names and Synonyms:
2,3,5,6-Tetrafluorothiophenol
Benzenethiol, 2,3,5,6-tetrafluoro-
2,3,5,6-Tetrafluorobenzenethiol
2,3,5,6-Tetrafluorothiophenol
NSC 96887
2,3,5,6-Tetrafluorophenylthiol
2,3,5,6-Tetrafluorobenzene-1-thiol
Identifiers:
SMILES:
Fc1cc(F)c(F)c(S)c1F
InChI:
InChI=1S/C6H2F4S/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
Key Properties
Boiling Point
147 °C
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 | 182.14 g/mol | CAS Common Chemistry |
| 182.141 g/mol | RDKit | |
| 181.981333944 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 33.52600000000001 | RDKit |
