Back to Search
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
Names and Synonyms:
2-Amino-6-Nitrobenzothiazole
2-Benzothiazolamine, 6-nitro-
Benzothiazole, 2-amino-6-nitro-
6-Nitro-2-benzothiazolamine
2-Amino-6-nitrobenzothiazole
6-Nitro-2-aminobenzothiazole
6-Nitro-2-benzothiazolylamine
6-Nitro-1,3-benzothiazol-2-ylamine
NSC 10794
NSC 62341
NSC 62980
2-Amino-6-nitro-1,3-benzothiazole
SKA 4
6-Nitrobenzothiazol-2-amine
6-Nitrobenzo[d]thiazol-2-amine
6-Nitrobenzothiazole-2-ylamine
Identifiers:
SMILES:
N=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChI:
InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
Key Properties
Melting Point
249 °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 |
| 195.203 g/mol | RDKit | |
| 195.0102474 g/mol | RDKit | |
| 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 |
| LogP | 1.61707 | RDKit |
| Molar Refractivity | 48.68480000000001 | RDKit |
