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5-Bromobenzothiazole
CAS: 768-11-6 | C7H4BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-11-6
Molecular Formula:
C7H4BrNS
Molecular Mass:
214.09 g/mol
Names and Synonyms:
5-Bromobenzothiazole
Benzothiazole, 5-bromo-
5-Bromobenzothiazole
5-Bromobenzo[d]thiazole
Identifiers:
SMILES:
Brc1ccc2scnc2c1
InChI:
InChI=1S/C7H4BrNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H
Key Properties
Melting Point
106 °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 | 214.09 g/mol | CAS Common Chemistry |
| 214.087 g/mol | RDKit | |
| 212.924782228 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2SC=NC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNS/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KFDDRUWQFQJGNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 5-Bromobenzothiazole | 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 | 3.0588000000000006 | RDKit |
| Molar Refractivity | 47.32 | RDKit |
