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Molecule
3-Chlorothiophenol
CAS: 2037-31-2 · C6H5ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2037-31-2
- Molecular Formula
- C6H5ClS
- Molecular Mass
- 144.63 g/mol
Identifiers
CAS Registry Number
2037-31-2
SMILES
Sc1cccc(Cl)c1
InChI Key
CQJDYPZUDYXHLM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
Names and Synonyms
- 3-Chlorothiophenol Synonym
- Benzenethiol, 3-chloro- Synonym
- Benzenethiol, m-chloro- Synonym
- 3-Chlorobenzenethiol Synonym
- m-Chlorobenzenethiol Synonym
- m-Chlorothiophenol Synonym
- 3-Chlorothiophenol Synonym
- m-Chlorobenzenethiol Synonym
- NSC 32020 Synonym
- 3-Chlorobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.63 g/mol | CAS Common Chemistry |
| 144.62599999999998 g/mol | RDKit | |
| 144.626 g/mol | RDKit | |
| 146.509 g/mol | chempirical lib | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=CQJDYPZUDYXHLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298.7-304.3 °C (decomp) | CAS Common Chemistry |
| Name | 3-Chlorothiophenol | 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...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 144.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClS.
