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4-Nitrobenzenemethanesulfonyl Chloride
CAS: 4025-75-6 | C7H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4025-75-6
Molecular Formula:
C7H6ClNO4S
Molecular Mass:
235.65 g/mol
Names and Synonyms:
4-Nitrobenzenemethanesulfonyl Chloride
Benzenemethanesulfonyl chloride, 4-nitro-
α-Toluenesulfonyl chloride, p-nitro-
4-Nitrobenzenemethanesulfonyl chloride
(p-Nitrophenyl)methanesulfonyl chloride
p-Nitrobenzylsulfonyl chloride
(4-Nitrophenyl)methanesulfonyl chloride
p-Nitro-α-toluenesulfonyl chloride
4-Nitrobenzylsulfonyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1
InChI:
InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
Key Properties
Melting Point
92-93 °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 | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 234.970606352 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CS(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CAXRPEAFHWDFTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzenemethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.6634 | RDKit |
| Molar Refractivity | 51.57320000000002 | RDKit |
