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[1,1′-Biphenyl]-4-Sulfonyl Chloride
CAS: 1623-93-4 | C12H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1623-93-4
Molecular Formula:
C12H9ClO2S
Molecular Mass:
252.72 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4-Sulfonyl Chloride
[1,1′-Biphenyl]-4-sulfonyl chloride
4-Biphenylsulfonyl chloride
4-(Chlorosulfonyl)biphenyl
p-Phenylbenzenesulfonyl chloride
(4-Biphenylyl)sulfonyl chloride
4-Phenylbenzenesulfonic acid chloride
4-Phenylbenzenesulfonyl chloride
p-Biphenylsulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Key Properties
Melting Point
114-115 °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 | 252.72 g/mol | CAS Common Chemistry |
| 252.72200000000004 g/mol | RDKit | |
| 252.001178208 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ALBQXDHCMLLQMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.2811000000000012 | RDKit |
| Molar Refractivity | 64.91680000000002 | RDKit |
