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Molecule
6-Nitrobenzothiazole
CAS: 2942-06-5 · C7H4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2942-06-5
- Molecular Formula
- C7H4N2O2S
- Molecular Mass
- 180.19 g/mol
Identifiers
CAS Registry Number
2942-06-5
SMILES
O=[N+]([O-])c1ccc2ncsc2c1
InChI Key
QLUFBCVWKTWKBF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H
Names and Synonyms
- 6-Nitrobenzothiazole Synonym
- Benzothiazole, 6-nitro- Synonym
- 6-Nitrobenzothiazole Synonym
- NSC 170646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.19 g/mol | CAS Common Chemistry |
| 180.188 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=CSC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QLUFBCVWKTWKBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 6-Nitrobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 2.2044999999999995 | RDKit |
| 2.2045 | RDKit | |
| Molar Refractivity | 46.27440000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.999348368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 180.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2S.
