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4-Chlorophenyl Phenyl Sulfone
CAS: 80-00-2 | C12H9ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-00-2
Molecular Formula:
C12H9ClO2S
Molecular Mass:
252.72 g/mol
Names and Synonyms:
4-Chlorophenyl Phenyl Sulfone
Benzene, 1-chloro-4-(phenylsulfonyl)-
Sulfone, p-chlorophenyl phenyl
1-Chloro-4-(phenylsulfonyl)benzene
R 242
4-Chlorodiphenyl sulfone
p-Chlorophenyl phenyl sulfone
Sulphenone
4-Chlorophenyl phenyl sulfone
Sulfenon
p-Chlorodiphenyl sulfone
NSC 404335
1-(Benzenesulfonyl)-4-chlorobenzene
Identifiers:
SMILES:
O=S(=O)(c1ccccc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H
Key Properties
Boiling Point
382-386 °C
CAS Common Chemistry
Melting Point
94 °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 |
| 252.72199999999998 g/mol | RDKit | |
| 252.001178208 g/mol | RDKit | |
| Boiling Point | 382-386 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OFCFYWOKHPOXKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl phenyl sulfone | 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 | 3.1728000000000023 | RDKit |
| Molar Refractivity | 63.34580000000003 | RDKit |
