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4-Chloro-3-Nitrobenzenesulfonic Acid
CAS: 121-18-6 | C6H4ClNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-18-6
Molecular Formula:
C6H4ClNO5S
Molecular Mass:
237.62 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 4-chloro-3-nitro-
4-Chloro-3-nitrobenzenesulfonic acid
o-Nitrochlorobenzene-p-sulfonic acid
2-Nitrochlorobenzene-4-sulfonic acid
1-Chloro-2-nitrobenzene-4-sulfonic acid
3-Nitro-4-chlorobenzenesulfonic acid
NSC 7827
Identifiers:
SMILES:
O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl
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)
Key Properties
Melting Point
114-115 °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 |
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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 | 237.62 g/mol | CAS Common Chemistry |
| 236.949870908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.921000000000014 | RDKit |
