Back to Search
Molecule
4-Chlorophenyl Disulfide
CAS: 1142-19-4 · C12H8Cl2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1142-19-4
- Molecular Formula
- C12H8Cl2S2
- Molecular Mass
- 287.24 g/mol
Identifiers
CAS Registry Number
1142-19-4
SMILES
Clc1ccc(SSc2ccc(Cl)cc2)cc1
InChI Key
ZIXXRXGPBFMPFD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H
Names and Synonyms
- 4-Chlorophenyl Disulfide Synonym
- Disulfide, bis(4-chlorophenyl) Synonym
- Disulfide, bis(p-chlorophenyl) Synonym
- Bis(4-chlorophenyl) disulfide Synonym
- Bis(p-chlorophenyl) disulfide Synonym
- DDDS Synonym
- 4,4′-Dichlorodiphenyl disulfide Synonym
- p-Chlorophenyl disulfide Synonym
- Di(p-chlorophenyl) disulfide Synonym
- p,p′-Dichlorodiphenyl disulfide Synonym
- DDDS (pesticide) Synonym
- 4-Chlorophenyl disulfide Synonym
- NSC 32025 Synonym
- MCS Synonym
- MCS (sulfide) Synonym
- NSC 677444 Synonym
- Bis-(4-chlorobenzene)-disulfide Synonym
- Di(4-chlorophenyl) disulfide Synonym
- 1,2-Bis(4-chlorophenyl)disulfane Synonym
- 1-Chloro-4-[(4-chlorophenyl)disulfanyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.24 g/mol | CAS Common Chemistry |
| 287.236 g/mol | RDKit | |
| 289.109 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.304 g/cm3 @ 102.3 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC=C(SSC2=CC=C(Cl)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZIXXRXGPBFMPFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl 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 | 5.792800000000002 | RDKit |
| 5.7928 | RDKit | |
| Molar Refractivity | 74.61800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.944447616 g/mol | RDKit |
| Boiling Point | 141 °C @ 0.4 Torr | CAS Common Chemistry |
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 = 287.24 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
