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2-Nitrophenyl Phenyl Sulfone
CAS: 31515-43-2 | C12H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31515-43-2
Molecular Formula:
C12H9NO4S
Molecular Mass:
263.27 g/mol
Names and Synonyms:
2-Nitrophenyl Phenyl Sulfone
Benzene, 1-nitro-2-(phenylsulfonyl)-
Sulfone, o-nitrophenyl phenyl
1-Nitro-2-(phenylsulfonyl)benzene
2-Nitrophenyl phenyl sulfone
o-Nitrophenyl phenyl sulfone
NSC 624231
1-(Benzenesulfonyl)-2-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H
Key Properties
Melting Point
147 °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 | 263.27 g/mol | CAS Common Chemistry |
| 263.27399999999994 g/mol | RDKit | |
| 263.02522876800003 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1S(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=GKNMUCPEXSCGKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 2-Nitrophenyl phenyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 2.4276 | RDKit |
| Molar Refractivity | 64.99020000000003 | RDKit |
