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4′-Chloro[1,1′-Biphenyl]-4-Sulfonyl Chloride
CAS: 20443-74-7 | C12H8Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20443-74-7
Molecular Formula:
C12H8Cl2O2S
Molecular Mass:
287.17 g/mol
Names and Synonyms:
4′-Chloro[1,1′-Biphenyl]-4-Sulfonyl Chloride
[1,1′-Biphenyl]-4-sulfonyl chloride, 4′-chloro-
4-Biphenylsulfonyl chloride, 4′-chloro-
4′-Chloro[1,1′-biphenyl]-4-sulfonyl chloride
4′-Chloro-4-biphenylsulfonyl chloride
4-(4-Chlorophenyl)benzenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(-c2ccc(Cl)cc2)cc1
InChI:
InChI=1S/C12H8Cl2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H
Key Properties
Melting Point
104-106 °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 | 287.17 g/mol | CAS Common Chemistry |
| 287.16700000000003 g/mol | RDKit | |
| 285.96220585599997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(C=C1)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=NWYUSJMIHFIMTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C | CAS Common Chemistry |
| Name | 4′-Chloro[1,1′-biphenyl]-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.9345000000000026 | RDKit |
| Molar Refractivity | 69.92680000000003 | RDKit |
