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Molecule
6-Bromo-2-Chlorobenzothiazole
CAS: 80945-86-4 · C7H3BrClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80945-86-4
- Molecular Formula
- C7H3BrClNS
- Molecular Mass
- 248.53 g/mol
Identifiers
CAS Registry Number
80945-86-4
SMILES
Clc1nc2ccc(Br)cc2s1
InChI Key
IJQSMNIZBBEBKI-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
Names and Synonyms
- 6-Bromo-2-Chlorobenzothiazole Synonym
- Benzothiazole, 6-bromo-2-chloro- Synonym
- 6-Bromo-2-chlorobenzothiazole Synonym
- 2-Chloro-6-bromobenzothiazole Synonym
- 6-Bromo-2-chlorobenzo[d]thiazole Synonym
- 6-Bromo-2-chloro-1,3-benzothiazole Synonym
- 2-Chloro-6-bromobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.53 g/mol | CAS Common Chemistry |
| 248.53199999999998 g/mol | RDKit | |
| 248.532 g/mol | RDKit | |
| 248.522 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=2C=CC(Br)=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=IJQSMNIZBBEBKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-chlorobenzothiazole | 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 |
| LogP | 3.7122 | RDKit |
| Molar Refractivity | 52.33000000000001 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 246.885809876 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 = 248.53 g/mol. Edit any field — others recompute live.
