Back to Search
Molecule
1,1′-Sulfinylbis[4-Chlorobenzene]
CAS: 3085-42-5 · C12H8Cl2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3085-42-5
- Molecular Formula
- C12H8Cl2OS
- Molecular Mass
- 271.17 g/mol
Identifiers
CAS Registry Number
3085-42-5
SMILES
O=S(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
KJGYFISADIZFEL-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H
Names and Synonyms
- 1,1′-Sulfinylbis[4-Chlorobenzene] Synonym
- Benzene, 1,1′-sulfinylbis[4-chloro- Synonym
- Sulfoxide, bis(p-chlorophenyl) Synonym
- 1,1′-Sulfinylbis[4-chlorobenzene] Synonym
- 4,4′-Dichlorodiphenyl sulfoxide Synonym
- Bis(p-chlorophenyl) sulfoxide Synonym
- p-Chlorophenyl sulfoxide Synonym
- p,p′-Dichlorodiphenyl sulfoxide Synonym
- Di-p-chlorophenyl sulfoxide Synonym
- Bis(4-chlorophenyl) sulfoxide Synonym
- 4-Chlorophenyl sulfoxide Synonym
- NSC 406205 Synonym
- 1-Chloro-4-(4-chlorophenyl)sulfinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.17 g/mol | CAS Common Chemistry |
| 271.168 g/mol | RDKit | |
| 271.155 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KJGYFISADIZFEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,1′-Sulfinylbis[4-chlorobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.160100000000002 | RDKit |
| 4.1601 | RDKit | |
| Molar Refractivity | 67.57840000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 269.967291236 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 = 271.17 g/mol. Edit any field — others recompute live.
