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Molecule
5-Bromo-2-Methylbenzothiazole
CAS: 63837-11-6 · C8H6BrNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63837-11-6
- Molecular Formula
- C8H6BrNS
- Molecular Mass
- 228.11 g/mol
Identifiers
CAS Registry Number
63837-11-6
SMILES
Cc1nc2cc(Br)ccc2s1
InChI Key
OLQKNZNXLBILDD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
Names and Synonyms
- 5-Bromo-2-Methylbenzothiazole Systematic Name
- Benzothiazole, 5-bromo-2-methyl- Synonym
- 5-Bromo-2-methylbenzothiazole Synonym
- 2-Methyl-5-bromobenzothiazole Synonym
- 5-Bromo-2-methyl-1,3-benzothiazole Synonym
- 5-Bromo-2-methylbenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.11 g/mol | CAS Common Chemistry |
| 228.114 g/mol | RDKit | |
| 228.107 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC=2SC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLQKNZNXLBILDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.8-78.4 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methylbenzothiazole | 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 | 3.3672200000000005 | RDKit |
| 3.3672 | RDKit | |
| Molar Refractivity | 52.057000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 226.940432292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 228.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNS.
