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3-Amino-5-Nitro-2,1-Benzisothiazole
CAS: 14346-19-1 | C7H5N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14346-19-1
Molecular Formula:
C7H5N3O2S
Molecular Mass:
195.20 g/mol
Names and Synonyms:
3-Amino-5-Nitro-2,1-Benzisothiazole
2,1-Benzisothiazol-3-amine, 5-nitro-
2,1-Benzisothiazole, 3-amino-5-nitro-
5-Nitro-2,1-benzisothiazol-3-amine
3-Amino-5-nitro-2,1-benzisothiazole
3-Amino-5-nitrobenz[c]isothiazole
3-Amino-5-nitro-2,1-benzoisothiazole
Identifiers:
SMILES:
Nc1snc2ccc([N+](=O)[O-])cc12
InChI:
InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h1-3H,8H2
Key Properties
Melting Point
>300 °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 | 195.20 g/mol | CAS Common Chemistry |
| 195.20299999999997 g/mol | RDKit | |
| 195.0102474 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC2=NSC(N)=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SQBCSDZTDXLTLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 3-Amino-5-nitro-2,1-benzisothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.05 Ų | RDKit |
| LogP | 1.7867 | RDKit |
| Molar Refractivity | 50.686800000000005 | RDKit |
