Back to Search
2-Chloro-6-Nitrobenzothiazole
CAS: 2407-11-6 | C7H3ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2407-11-6
Molecular Formula:
C7H3ClN2O2S
Molecular Mass:
214.63 g/mol
Names and Synonyms:
2-Chloro-6-Nitrobenzothiazole
Benzothiazole, 2-chloro-6-nitro-
2-Chloro-6-nitrobenzothiazole
6-Nitro-2-chlorobenzothiazole
NSC 503418
2-Chloro-6-nitro-1,3-benzothiazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nc(Cl)sc2c1
InChI:
InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
Key Properties
Melting Point
192 °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 | 214.63 g/mol | CAS Common Chemistry |
| 214.633 g/mol | RDKit | |
| 213.960376016 g/mol | RDKit | |
| 216.516 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(Cl)SC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KUCSJGBXJBQHNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-nitrobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| 12 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.8579000000000008 | RDKit |
| 2.8579 | RDKit | |
| 0.23 | chempirical lib | |
| Molar Refractivity | 51.28440000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.17 | chempirical lib |
Related Molecules
Other compounds with formula C7H3ClN2O2S
