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3-Chlorothiophenol
CAS: 2037-31-2 | C6H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2037-31-2
Molecular Formula:
C6H5ClS
Molecular Weight:
144.62599999999998 g/mol
Names and Synonyms:
3-Chlorothiophenol
Benzenethiol, 3-chloro-
Benzenethiol, m-chloro-
3-Chlorobenzenethiol
m-Chlorobenzenethiol
m-Chlorothiophenol
3-Chlorothiophenol
m-Chlorobenzenethiol
NSC 32020
3-Chlorobenzene-1-thiol
Identifiers:
SMILES:
Sc1cccc(Cl)c1
InChI:
InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.63 g/mol | Legacy Database |
| cas-boiling-point | 206 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(S)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=CQJDYPZUDYXHLM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 298.7-304.3 °C (decomp) None | Legacy Database |
| cas-name | 3-Chlorothiophenol None | Legacy Database |
| LogP | 2.6287000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.62599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.98004884 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.704000000000015 | RDKit |
