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2-Methyl-5-Nitrobenzenesulfonyl Chloride
CAS: 121-02-8 | C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
121-02-8
Molecular Formula:
C7H6ClNO4S
Molecular Mass:
235.65 g/mol
Names and Synonyms:
2-Methyl-5-Nitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2-methyl-5-nitro-
o-Toluenesulfonyl chloride, 5-nitro-
2-Methyl-5-nitrobenzenesulfonyl chloride
5-Nitro-o-toluenesulfonyl chloride
2-Methyl-5-nitrophenylsulfonyl chloride
NSC 49752
2-Methyl-5-nitrobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
Key Properties
Boiling Point
195-198 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
42.0-44.5 °C @ Solvent: Acetic acid
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 | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 234.970606352 g/mol | RDKit | |
| Boiling Point | 195-198 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)S(=O)(=O)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPGVQDHXOUAJBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.0-44.5 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Methyl-5-nitrobenzenesulfonyl chloride | 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 | 1.83072 | RDKit |
| Molar Refractivity | 50.87220000000002 | RDKit |
