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6-Bromo-2-Benzothiazolinone
CAS: 62266-82-4 | C7H4BrNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62266-82-4
Molecular Formula:
C7H4BrNOS
Molecular Mass:
230.09 g/mol
Names and Synonyms:
6-Bromo-2-Benzothiazolinone
2(3H)-Benzothiazolone, 6-bromo-
2-Benzothiazolol, 6-bromo-
6-Bromo-2(3H)-benzothiazolone
6-Bromo-2-hydroxybenzothiazole
6-Bromo-2-benzothiazolinone
6-Bromo-3H-benzothiazol-2-one
6-Bromo-1,3-benzothiazol-2(3H)-one
6-Bromo-2-oxo-2,3-dihydro-1,3-benzothiazole
6-Bromo-3H-1,3-benzothiazol-2-one
Identifiers:
SMILES:
Oc1nc2ccc(Br)cc2s1
InChI:
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
Key Properties
Melting Point
226 °C @ Solvent: Ethanol
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 |
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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 | 230.09 g/mol | CAS Common Chemistry |
| 230.08599999999998 g/mol | RDKit | |
| 228.919696848 g/mol | RDKit | |
| Canonical SMILES | O=C1SC2=CC(Br)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HECJMTPEVWQFCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 6-Bromo-2-benzothiazolinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 2.7644 | RDKit |
| Molar Refractivity | 48.984800000000014 | RDKit |
