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2,1,3-Benzoxadiazole-4-Sulfonyl Chloride
CAS: 114322-14-4 | C6H3ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114322-14-4
Molecular Formula:
C6H3ClN2O3S
Molecular Mass:
218.62 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazole-4-Sulfonyl Chloride
2,1,3-Benzoxadiazole-4-sulfonyl chloride
4-Benzofurazansulfonyl chloride
Benzo[c]-1,2,5-oxadiazole-4-sulfonyl chloride
Benzo[1,2,5]oxadiazole-4-sulfonyl chloride
Benzo-2,1,3-oxadiazole-4-sulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1cccc2nonc12
InChI:
InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
Key Properties
Melting Point
78-80 °C @ Solvent: Benzene, Ligroine
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 | 218.62 g/mol | CAS Common Chemistry |
| 218.621 g/mol | RDKit | |
| 217.955290636 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=CC2=NON=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SIYWVPMYOGMRDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.06 Ų | RDKit |
| LogP | 1.1503 | RDKit |
| Molar Refractivity | 44.84280000000001 | RDKit |
