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4-Nitrobenzenesulfonyl Chloride
CAS: 98-74-8 | C6H4ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-74-8
Molecular Formula:
C6H4ClNO4S
Molecular Mass:
221.62 g/mol
Names and Synonyms:
4-Nitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-nitro-
Benzenesulfonyl chloride, p-nitro-
4-Nitrobenzenesulfonyl chloride
p-Nitrobenzenesulfonyl chloride
p-Nitrophenylsulfonyl chloride
4-Nitrophenylsulfonyl chloride
4-Nitrobenzenesulfonic acid chloride
Nosyl chloride
NSC 13065
NSC 9572
4-Nitrobenzene-1-sulfonyl chloride
4-Nitrophenyl-1-sulfonyl chloride
p-Nosyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
Key Properties
Boiling Point
108-110 °C @ Press: 2 x 10-4 Torr
CAS Common Chemistry
Melting Point
78 °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 | |
| Boiling Point | 108-110 °C @ Press: 2 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JXRGUPLJCCDGKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 4-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 |
