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3,5-Dichlorobenzenethiol
CAS: 17231-94-6 | C6H4Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17231-94-6
Molecular Formula:
C6H4Cl2S
Molecular Mass:
179.07 g/mol
Names and Synonyms:
3,5-Dichlorobenzenethiol
Benzenethiol, 3,5-dichloro-
3,5-Dichlorobenzenethiol
3,5-Dichlorothiophenol
3,5-Dichlorobenzene-1-thiol
Identifiers:
SMILES:
Sc1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
Key Properties
Boiling Point
114 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
63.5 °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 |
| 179.071 g/mol | RDKit | |
| 177.941076488 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C=C(S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=WRXIPCQPHZMXOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.5 °C | CAS Common Chemistry |
| Name | 3,5-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 | 3.2821000000000007 | RDKit |
| Molar Refractivity | 43.71400000000001 | RDKit |
