Back to Search
Molecule
2-Chlorobenzothiazole
CAS: 615-20-3 · C7H4ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 615-20-3
- Molecular Formula
- C7H4ClNS
- Molecular Mass
- 169.64 g/mol
Identifiers
CAS Registry Number
615-20-3
SMILES
Clc1nc2ccccc2s1
InChI Key
BSQLQMLFTHJVKS-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Names and Synonyms
- 2-Chlorobenzothiazole Systematic Name
- Benzothiazole, 2-chloro- Synonym
- Benzothiazole, 1-chloro- Synonym
- 2-Chlorobenzothiazole Synonym
- NSC 8442 Synonym
- 2-Chloro-1,3-benzothiazole Synonym
- 2-Chlorobenzo[d]thiazole Synonym
- 2-Chloro-1H-benzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.64 g/mol | CAS Common Chemistry |
| 169.63599999999997 g/mol | RDKit | |
| 169.636 g/mol | RDKit | |
| 169.626 g/mol | chempirical lib | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BSQLQMLFTHJVKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | 2.9497 | RDKit |
| Molar Refractivity | 44.63000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.975297808 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
Convert
Quick conversion
MW = 169.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNS.
