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2-Chloro-5-Nitrobenzenesulfonic Acid
CAS: 96-73-1 | C6H4ClNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-73-1
Molecular Formula:
C6H4ClNO5S
Molecular Mass:
237.62 g/mol
Names and Synonyms:
2-Chloro-5-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 2-chloro-5-nitro-
2-Chloro-5-nitrobenzenesulfonic acid
4-Nitro-1-chlorobenzene-2-sulfonic acid
4-Chloro-1-nitro-3-sulfobenzene
1-Chloro-4-nitrobenzene-2-sulfonic acid
4-Nitro-2-sulfochlorobenzene
NSC 5375
3-Sulfo-4-chloronitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
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)
Key Properties
Melting Point
169-170 °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 |
|---|
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 |
| 237.61999999999998 g/mol | RDKit | |
| 236.949870908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.921000000000014 | RDKit |
