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Molecule
2-Chloro-5-Nitrobenzenesulfonic Acid
CAS: 96-73-1 · C6H4ClNO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-73-1
- Molecular Formula
- C6H4ClNO5S
- Molecular Mass
- 237.62 g/mol
Identifiers
CAS Registry Number
96-73-1
SMILES
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChI Key
GNTARUIZNIWBCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)
Names and Synonyms
- 2-Chloro-5-Nitrobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitrobenzenesulfonic acid Synonym
- 4-Nitro-1-chlorobenzene-2-sulfonic acid Synonym
- 4-Chloro-1-nitro-3-sulfobenzene Synonym
- 1-Chloro-4-nitrobenzene-2-sulfonic acid Synonym
- 4-Nitro-2-sulfochlorobenzene Synonym
- NSC 5375 Synonym
- 3-Sulfo-4-chloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.62 g/mol | CAS Common Chemistry |
| 237.61999999999998 g/mol | RDKit | |
| 237.61 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GNTARUIZNIWBCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.51 Ų | RDKit |
| LogP | 1.4949000000000001 | RDKit |
| 1.4949 | RDKit | |
| Molar Refractivity | 47.921000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.949870908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 237.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO5S.
