Back to Search
Molecule
2-Chlorobenzenethiol
CAS: 6320-03-2 · C6H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6320-03-2
- Molecular Formula
- C6H5ClS
- Molecular Mass
- 144.63 g/mol
Identifiers
CAS Registry Number
6320-03-2
SMILES
Sc1ccccc1Cl
InChI Key
PWOBDMNCYMQTCE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Names and Synonyms
- 2-Chlorobenzenethiol Systematic Name
- Benzenethiol, 2-chloro- Synonym
- Benzenethiol, o-chloro- Synonym
- 2-Chlorobenzenethiol Synonym
- o-Chlorobenzenethiol Synonym
- 2-Chlorothiophenol Synonym
- o-Chlorothiophenol Synonym
- o-Chloromercaptobenzene Synonym
- (2-Chlorophenyl)thiol Synonym
- NSC 32019 Synonym
- 2-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 | 205.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=PWOBDMNCYMQTCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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...
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
Convert
Quick conversion
MW = 144.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClS.
