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Molecule
4-Chloro-3-Nitrobenzenesulfonic Acid
CAS: 121-18-6 · C6H4ClNO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-18-6
- Molecular Formula
- C6H4ClNO5S
- Molecular Mass
- 237.62 g/mol
Identifiers
CAS Registry Number
121-18-6
SMILES
O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl
InChI Key
RPKWNMFDAOACCX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)
Names and Synonyms
- 4-Chloro-3-Nitrobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitrobenzenesulfonic acid Synonym
- o-Nitrochlorobenzene-p-sulfonic acid Synonym
- 2-Nitrochlorobenzene-4-sulfonic acid Synonym
- 1-Chloro-2-nitrobenzene-4-sulfonic acid Synonym
- 3-Nitro-4-chlorobenzenesulfonic acid Synonym
- NSC 7827 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.62 g/mol | CAS Common Chemistry |
| 237.61 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RPKWNMFDAOACCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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...
10 ppm
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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.
