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Toluene-3,4-Dithiol
CAS: 496-74-2 | C7H8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-74-2
Molecular Formula:
C7H8S2
Molecular Mass:
156.28 g/mol
Names and Synonyms:
Toluene-3,4-Dithiol
1,2-Benzenedithiol, 4-methyl-
Toluene-3,4-dithiol
4-Methyl-1,2-benzenedithiol
1,2-Dimercapto-4-methylbenzene
Dithiol
4-Methyl-1,2-dimercaptobenzene
3,4-Dimercaptotoluol
3,4-Dimercaptotoluene
3,4-Toluenedithiol
1-Toluene-3,4-dithiol
3,4-Dithiotoluene
NSC 5391
Dithiol (chelating agent)
Identifiers:
SMILES:
Cc1ccc(S)c(S)c1
InChI:
InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Key Properties
Boiling Point
185-187 °C @ Press: 84 Torr
CAS Common Chemistry
Melting Point
29 °C
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 | 156.28 g/mol | CAS Common Chemistry |
| 156.275 g/mol | RDKit | |
| 156.006742256 g/mol | RDKit | |
| Boiling Point | 185-187 °C @ Press: 84 Torr | CAS Common Chemistry |
| Canonical SMILES | SC1=CC=C(C=C1S)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIAAGQAEVGMHPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | Toluene-3,4-dithiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.572420000000001 | RDKit |
| Molar Refractivity | 45.68300000000002 | RDKit |
