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Molecule
6-Bromo-2-Benzothiazolinone
CAS: 62266-82-4 · C7H4BrNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62266-82-4
- Molecular Formula
- C7H4BrNOS
- Molecular Mass
- 230.09 g/mol
Identifiers
CAS Registry Number
62266-82-4
SMILES
Oc1nc2ccc(Br)cc2s1
InChI Key
HECJMTPEVWQFCY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
Names and Synonyms
- 6-Bromo-2-Benzothiazolinone Synonym
- 2(3H)-Benzothiazolone, 6-bromo- Synonym
- 2-Benzothiazolol, 6-bromo- Synonym
- 6-Bromo-2(3H)-benzothiazolone Synonym
- 6-Bromo-2-hydroxybenzothiazole Synonym
- 6-Bromo-2-benzothiazolinone Synonym
- 6-Bromo-3H-benzothiazol-2-one Synonym
- 6-Bromo-1,3-benzothiazol-2(3H)-one Synonym
- 6-Bromo-2-oxo-2,3-dihydro-1,3-benzothiazole Synonym
- 6-Bromo-3H-1,3-benzothiazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.09 g/mol | CAS Common Chemistry |
| 230.08599999999998 g/mol | RDKit | |
| 230.086 g/mol | RDKit | |
| 230.079 g/mol | chempirical lib | |
| 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 |
| 33.12 Ų | RDKit | |
| LogP | 2.7644 | RDKit |
| Molar Refractivity | 48.984800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.919696848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 230.09 g/mol. Edit any field — others recompute live.
