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Molecule
4-Nitro-2,1,3-Benzothiadiazole
CAS: 6583-06-8 · C6H3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6583-06-8
- Molecular Formula
- C6H3N3O2S
- Molecular Mass
- 181.18 g/mol
Identifiers
CAS Registry Number
6583-06-8
SMILES
O=[N+]([O-])c1cccc2nsnc12
InChI Key
IWQKAMJGVIHECB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H
Names and Synonyms
- 4-Nitro-2,1,3-Benzothiadiazole Synonym
- 2,1,3-Benzothiadiazole, 4-nitro- Synonym
- 4-Nitro-2,1,3-benzothiadiazole Synonym
- NSC 404747 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.18 g/mol | CAS Common Chemistry |
| 181.176 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC2=NSN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IWQKAMJGVIHECB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 4-Nitro-2,1,3-benzothiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.92 Ų | RDKit |
| LogP | 1.5995000000000001 | RDKit |
| 1.5995 | RDKit | |
| Molar Refractivity | 44.069400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.994597336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 181.18 g/mol. Edit any field — others recompute live.
