Back to Search
3-Fluorothiophenol
CAS: 2557-77-9 | C6H5FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2557-77-9
Molecular Formula:
C6H5FS
Molecular Mass:
128.17 g/mol
Names and Synonyms:
3-Fluorothiophenol
Benzenethiol, 3-fluoro-
Benzenethiol, m-fluoro-
3-Fluorobenzenethiol
m-Fluorobenzenethiol
3-Fluorothiophenol
(3-Fluorophenyl)thiol
3-Fluorobenzene-1-thiol
Identifiers:
SMILES:
Fc1cccc(S)c1
InChI:
InChI=1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H
Key Properties
Boiling Point
156 °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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.00959938 g/mol | RDKit | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDEUGINAVLMAET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1144 | RDKit |
| Molar Refractivity | 33.652 | RDKit |
