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Molecule
2,6-Dichlorobenzothiazole
CAS: 3622-23-9 · C7H3Cl2NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3622-23-9
- Molecular Formula
- C7H3Cl2NS
- Molecular Mass
- 204.08 g/mol
Identifiers
CAS Registry Number
3622-23-9
SMILES
Clc1ccc2nc(Cl)sc2c1
InChI Key
QDZGJGWDGLHVNK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
Names and Synonyms
- 2,6-Dichlorobenzothiazole Systematic Name
- Benzothiazole, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzothiazole Synonym
- 2,6-Dichlorobenzo[d]thiazole Synonym
- 2,6-Dichloro-1,3-benzothiazole Synonym
- 2-Chloro-6-chlorobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.08 g/mol | CAS Common Chemistry |
| 204.081 g/mol | RDKit | |
| 205.961 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=2C=CC(Cl)=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QDZGJGWDGLHVNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.6031000000000004 | RDKit |
| 3.6031 | RDKit | |
| Molar Refractivity | 49.64000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.936325456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2NS.
