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2,4-Dinitrobenzenesulfonyl Chloride
CAS: 1656-44-6 | C6H3ClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1656-44-6
Molecular Formula:
C6H3ClN2O6S
Molecular Mass:
266.62 g/mol
Names and Synonyms:
2,4-Dinitrobenzenesulfonyl Chloride
Benzenesulfonyl chloride, 2,4-dinitro-
2,4-Dinitrobenzenesulfonyl chloride
2,4-Dinitrophenylsulfonyl chloride
2,4-Dinitrobenzene-1-sulfonyl chloride
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
Key Properties
Boiling Point
60-80 °C
CAS Common Chemistry
Melting Point
101-102 °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 | 266.62 g/mol | CAS Common Chemistry |
| 266.61799999999994 g/mol | RDKit | |
| 265.940034496 g/mol | RDKit | |
| Boiling Point | 60-80 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)N(=O)=O)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SSFSNKZUKDBPIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.42000000000002 Ų | RDKit |
| LogP | 1.4305 | RDKit |
| Molar Refractivity | 52.78960000000001 | RDKit |
