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2,4,5-Trichlorobenzenethiol
CAS: 3773-14-6 | C6H3Cl3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3773-14-6
Molecular Formula:
C6H3Cl3S
Molecular Mass:
213.52 g/mol
Names and Synonyms:
2,4,5-Trichlorobenzenethiol
Benzenethiol, 2,4,5-trichloro-
2,4,5-Trichlorobenzenethiol
Renacite II
2,4,5-Trichlorothiophenol
2,4,5-Trichlorophenylmercaptan
NSC 41933
2,4,5-Trichlorobenzene-1-thiol
Identifiers:
SMILES:
Sc1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
Key Properties
Boiling Point
140-141 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
118-120 °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 | 213.52 g/mol | CAS Common Chemistry |
| 213.51600000000002 g/mol | RDKit | |
| 211.902104136 g/mol | RDKit | |
| Boiling Point | 140-141 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(S)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=JARIALSGFXECCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | 2,4,5-Trichlorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.9355 | RDKit |
| Molar Refractivity | 48.72400000000001 | RDKit |
