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Molecule
2-Bromobenzothiazole
CAS: 2516-40-7 · C7H4BrNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2516-40-7
- Molecular Formula
- C7H4BrNS
- Molecular Mass
- 214.09 g/mol
Identifiers
CAS Registry Number
2516-40-7
SMILES
Brc1nc2ccccc2s1
InChI Key
DRLMMVPCYXFPEP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Names and Synonyms
- 2-Bromobenzothiazole Systematic Name
- Benzothiazole, 2-bromo- Synonym
- 2-Bromobenzothiazole Synonym
- 2-Bromo-1,3-benzothiazole Synonym
- 2-Bromobenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.08700000000002 g/mol | RDKit | |
| 214.087 g/mol | RDKit | |
| 214.08 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DRLMMVPCYXFPEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C (decomp) | CAS Common Chemistry |
| Name | 2-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 |
| 3.0588 | RDKit | |
| Molar Refractivity | 47.32000000000002 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
9
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5
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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 = 214.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNS.
