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Molecule
7-Bromobenzothiazole
CAS: 767-70-4 · C7H4BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 767-70-4
- Molecular Formula
- C7H4BrNS
- Molecular Mass
- 214.09 g/mol
Identifiers
CAS Registry Number
767-70-4
SMILES
Brc1cccc2ncsc12
InChI Key
HIHGDDIOQDNKSV-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H
Names and Synonyms
- 7-Bromobenzothiazole Synonym
- Benzothiazole, 7-bromo- Synonym
- 7-Bromobenzothiazole Synonym
- 7-Bromobenzo[d]thiazole Synonym
- 7-Bromo-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.087 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC=2N=CSC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNS/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=HIHGDDIOQDNKSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 7-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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.0588000000000006 | RDKit |
| 3.0588 | RDKit | |
| Molar Refractivity | 47.32000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.924782228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 214.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNS.
