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4-Fluorobenzenemethanethiol
CAS: 15894-04-9 | C7H7FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15894-04-9
Molecular Formula:
C7H7FS
Molecular Weight:
142.19800000000004 g/mol
Names and Synonyms:
4-Fluorobenzenemethanethiol
Benzenemethanethiol, 4-fluoro-
α-Toluenethiol, p-fluoro-
4-Fluorobenzenemethanethiol
p-Fluorobenzyl mercaptan
4-Fluorobenzyl mercaptan
p-Fluorobenzenemethanethiol
4-Fluorobenzylthiol
(4-Fluorophenyl)methanethiol
Identifiers:
SMILES:
Fc1ccc(CS)cc1
InChI:
InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19800000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.025249444 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2555000000000005 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C=C1)CS None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RKTRHMNWVZRZJQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluorobenzenemethanethiol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.09000000000002 | RDKit |
