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Molecule
2-Amino-6-Nitrobenzothiazole
CAS: 6285-57-0 · C7H5N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6285-57-0
- Molecular Formula
- C7H5N3O2S
- Molecular Mass
- 195.20 g/mol
Identifiers
CAS Registry Number
6285-57-0
SMILES
N=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChI Key
GPNAVOJCQIEKQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
Names and Synonyms
- 2-Amino-6-Nitrobenzothiazole Synonym
- 2-Benzothiazolamine, 6-nitro- Synonym
- Benzothiazole, 2-amino-6-nitro- Synonym
- 6-Nitro-2-benzothiazolamine Synonym
- 2-Amino-6-nitrobenzothiazole Synonym
- 6-Nitro-2-aminobenzothiazole Synonym
- 6-Nitro-2-benzothiazolylamine Synonym
- 6-Nitro-1,3-benzothiazol-2-ylamine Synonym
- NSC 10794 Synonym
- NSC 62341 Synonym
- NSC 62980 Synonym
- 2-Amino-6-nitro-1,3-benzothiazole Synonym
- SKA 4 Synonym
- 6-Nitrobenzothiazol-2-amine Synonym
- 6-Nitrobenzo[d]thiazol-2-amine Synonym
- 6-Nitrobenzothiazole-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.203 g/mol | RDKit | |
| 195.196 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GPNAVOJCQIEKQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249 °C | CAS Common Chemistry |
| Name | 2-Amino-6-nitrobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| 87.6 Ų | chempirical lib | |
| LogP | 1.61707 | RDKit |
| 1.6171 | RDKit | |
| Molar Refractivity | 48.68480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.0102474 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 195.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2S.
