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Molecule
2,4,5-Trichlorobenzenethiol
CAS: 3773-14-6 · C6H3Cl3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3773-14-6
- Molecular Formula
- C6H3Cl3S
- Molecular Mass
- 213.52 g/mol
Identifiers
CAS Registry Number
3773-14-6
SMILES
Sc1cc(Cl)c(Cl)cc1Cl
InChI Key
JARIALSGFXECCH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
Names and Synonyms
- 2,4,5-Trichlorobenzenethiol Synonym
- Benzenethiol, 2,4,5-trichloro- Synonym
- 2,4,5-Trichlorobenzenethiol Synonym
- Renacite II Synonym
- 2,4,5-Trichlorothiophenol Synonym
- 2,4,5-Trichlorophenylmercaptan Synonym
- NSC 41933 Synonym
- 2,4,5-Trichlorobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.52 g/mol | CAS Common Chemistry |
| 213.51600000000002 g/mol | RDKit | |
| 213.516 g/mol | RDKit | |
| 215.393 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.902104136 g/mol | RDKit |
| Boiling Point | 140-141 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 213.52 g/mol. Edit any field — others recompute live.
