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2,4-Dichlorobenzenemethanethiol
CAS: 59293-67-3 | C7H6Cl2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59293-67-3
Molecular Formula:
C7H6Cl2S
Molecular Mass:
193.10 g/mol
Names and Synonyms:
2,4-Dichlorobenzenemethanethiol
Benzenemethanethiol, 2,4-dichloro-
α-Toluenethiol, 2,4-dichloro-
2,4-Dichlorobenzenemethanethiol
2,4-Dichlorobenzyl mercaptan
2,4-Dichlorobenzyl thiol
(2,4-Dichlorophenyl)methanethiol
NSC 33218
Identifiers:
SMILES:
SCc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
Key Properties
Boiling Point
151-152 °C @ Press: 29 Torr
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 | 193.10 g/mol | CAS Common Chemistry |
| 193.09799999999998 g/mol | RDKit | |
| 191.956726552 g/mol | RDKit | |
| Boiling Point | 151-152 °C @ Press: 29 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)CS | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSPXTTVUJDSRNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzenemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4232000000000005 | RDKit |
| Molar Refractivity | 49.15200000000002 | RDKit |
