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Molecule
1-Chloro-4-(Methylsulfonyl)-2-Nitrobenzene
CAS: 97-07-4 · C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-07-4
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
97-07-4
SMILES
CS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
JAANTSGNTKWLFA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Names and Synonyms
- 1-Chloro-4-(Methylsulfonyl)-2-Nitrobenzene Systematic Name
- Benzene, 1-chloro-4-(methylsulfonyl)-2-nitro- Synonym
- Sulfone, 4-chloro-3-nitrophenyl methyl Synonym
- 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene Synonym
- 4-Chloro-3-nitrophenyl methyl sulfone Synonym
- 3-Nitro-4-chlorophenyl methyl sulfone Synonym
- 4-(Methylsulfonyl)-2-nitrochlorobenzene Synonym
- 2-Chloro-5-(methylsulfonyl)-1-nitrobenzene Synonym
- NSC 25818 Synonym
- 1-Chloro-4-methanesulfonyl-2-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 234.970606352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 235.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO4S.
