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2,3-Dichlorobenzenethiol
CAS: 17231-95-7 | C6H4Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17231-95-7
Molecular Formula:
C6H4Cl2S
Molecular Mass:
179.07 g/mol
Names and Synonyms:
2,3-Dichlorobenzenethiol
Benzenethiol, 2,3-dichloro-
2,3-Dichlorobenzenethiol
2,3-Dichlorothiophenol
Identifiers:
SMILES:
Sc1cccc(Cl)c1Cl
InChI:
InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
Key Properties
Melting Point
46.5 °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 | 179.07 g/mol | CAS Common Chemistry |
| 179.07099999999997 g/mol | RDKit | |
| 177.941076488 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(S)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=QGRKONUHHGBHRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.5 °C | CAS Common Chemistry |
| Name | 2,3-Dichlorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.2821 | RDKit |
| Molar Refractivity | 43.71400000000001 | RDKit |
