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1-Chloro-4-(Methylsulfonyl)-2-Nitrobenzene
CAS: 97-07-4 | C7H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-07-4
Molecular Formula:
C7H6ClNO4S
Molecular Mass:
235.65 g/mol
Names and Synonyms:
1-Chloro-4-(Methylsulfonyl)-2-Nitrobenzene
Benzene, 1-chloro-4-(methylsulfonyl)-2-nitro-
Sulfone, 4-chloro-3-nitrophenyl methyl
1-Chloro-4-(methylsulfonyl)-2-nitrobenzene
4-Chloro-3-nitrophenyl methyl sulfone
3-Nitro-4-chlorophenyl methyl sulfone
4-(Methylsulfonyl)-2-nitrochlorobenzene
2-Chloro-5-(methylsulfonyl)-1-nitrobenzene
NSC 25818
1-Chloro-4-methanesulfonyl-2-nitrobenzene
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Key Properties
Melting Point
119-120 °C @ Solvent: Ethanol, Carbon tetrachloride
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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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 | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 234.970606352 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAANTSGNTKWLFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C @ Solvent: Ethanol, Carbon tetrachloride | CAS Common Chemistry |
| Name | 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.6517 | RDKit |
| Molar Refractivity | 51.21620000000001 | RDKit |
