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4-Fluorobenzenethiol
CAS: 371-42-6 | C6H5FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
371-42-6
Molecular Formula:
C6H5FS
Molecular Mass:
128.17 g/mol
Names and Synonyms:
4-Fluorobenzenethiol
4-Fluorophenyl mercaptan
(4-Fluorophenyl)thiol
NSC 77081
Benzenethiol, 4-fluoro-
Benzenethiol, p-fluoro-
4-Fluorobenzenethiol
p-Fluorobenzenethiol
p-Fluorothiophenol
4-Fluorothiophenol
Identifiers:
SMILES:
Fc1ccc(S)cc1
InChI:
InChI=1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
Melting Point
49-51 °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 | |
| 128.164 g/mol | chempirical lib | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=OKIHXNKYYGUVTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 0 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| 25.3 Ų | chempirical lib | |
| LogP | 2.1144 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 33.652 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C6H5FS
