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3-Nitrobenzenesulfonyl Chloride
CAS: 121-51-7 | C6H4ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-51-7
Molecular Formula:
C6H4ClNO4S
Molecular Mass:
221.62 g/mol
Names and Synonyms:
3-Nitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 3-nitro-
Benzenesulfonyl chloride, m-nitro-
3-Nitrobenzenesulfonyl chloride
m-Nitrobenzenesulfonyl chloride
m-Nitrophenylsulfonyl chloride
3-Nitrophenylsulfonyl chloride
NSC 9806
m-Nosyl chloride
3-(Chlorosulfonyl)nitrobenzene
3-Nitrobenzene-1-sulfonyl chloride
(3-Nitro)-phenyl-sulphonyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
Key Properties
Melting Point
61 °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 | 221.62 g/mol | CAS Common Chemistry |
| 221.62099999999998 g/mol | RDKit | |
| 220.954956288 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MWWNNNAOGWPTQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.5223 | RDKit |
| Molar Refractivity | 46.13520000000002 | RDKit |
