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Molecule
4-Chlorobenzenethiol
CAS: 106-54-7 · C6H5ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-54-7
- Molecular Formula
- C6H5ClS
- Molecular Mass
- 144.63 g/mol
Identifiers
CAS Registry Number
106-54-7
SMILES
Sc1ccc(Cl)cc1
InChI Key
VZXOZSQDJJNBRC-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H
Names and Synonyms
- 4-Chlorobenzenethiol Synonym
- Benzenethiol, 4-chloro- Synonym
- Benzenethiol, p-chloro- Synonym
- 4-Chlorobenzenethiol Synonym
- p-Chlorobenzenethiol Synonym
- p-Chlorothiophenol Synonym
- 4-Chlorothiophenol Synonym
- 4-Chlorophenylmercaptan Synonym
- p-Chlorophenylmercaptan Synonym
- p-Mercaptochlorobenzene Synonym
- 1-Chloro-4-mercaptobenzene Synonym
- 4-Chlorophenylthiol Synonym
- p-Chlorophenylthiol Synonym
- NSC 18714 Synonym
- NSC 229564 Synonym
- 4-Mercaptophenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.63 g/mol | CAS Common Chemistry |
| 144.626 g/mol | RDKit | |
| 146.509 g/mol | chempirical lib | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=VZXOZSQDJJNBRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.6287000000000003 | RDKit |
| 2.6287 | RDKit | |
| Molar Refractivity | 38.704000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.98004884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 144.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClS.
