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P-Tolyl Disulfide
CAS: 103-19-5 | C14H14S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-19-5
Molecular Formula:
C14H14S2
Molecular Mass:
246.40 g/mol
Names and Synonyms:
P-Tolyl Disulfide
Disulfide, bis(4-methylphenyl)
p-Tolyl disulfide
Bis(4-methylphenyl) disulfide
Bis(p-tolyl) disulfide
Di-p-Tolyl disulfide
4-Methylphenyl disulfide
Biodylon
Kresulfin
Di-4-tolyl disulfide
Bis(4-tolyl) disulfide
Bis(p-methylphenyl) disulfide
NSC 994
NSC 677466
Bis(4-methylphenyl)disulfane
Di-(para-methylphenyl)disulfide
Di(4-methylphenyl) disulfide
1,2-Di-p-tolyldisulfane
1-Methyl-4-[(4-methylphenyl)disulfanyl]benzene
Identifiers:
SMILES:
Cc1ccc(SSc2ccc(C)cc2)cc1
InChI:
InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3
Key Properties
Boiling Point
210-215 °C
CAS Common Chemistry
Melting Point
47.5 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 246.40 g/mol | CAS Common Chemistry |
| 246.40000000000003 g/mol | RDKit | |
| 246.053692448 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ Temp: 111.0 °C | CAS Common Chemistry | |
| Boiling Point | 210-215 °C | CAS Common Chemistry |
| Canonical SMILES | S(SC1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZOVOULUMXXLOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | p-Tolyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.102840000000003 | RDKit |
| Molar Refractivity | 74.07200000000003 | RDKit |
