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Molecule
4-Bromo-2-Benzothiazolamine
CAS: 20358-02-5 · C7H5BrN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20358-02-5
- Molecular Formula
- C7H5BrN2S
- Molecular Mass
- 229.10 g/mol
Identifiers
CAS Registry Number
20358-02-5
SMILES
N=c1[nH]c2c(Br)cccc2s1
InChI Key
FVMCARDEQKVVIS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
Names and Synonyms
- 4-Bromo-2-Benzothiazolamine Synonym
- 2-Benzothiazolamine, 4-bromo- Synonym
- Benzothiazole, 2-amino-4-bromo- Synonym
- 4-Bromo-2-benzothiazolamine Synonym
- 2-Amino-4-bromobenzothiazole Synonym
- 4-Bromobenzo[d]thiazol-2-amine Synonym
- 2-Amino-4-bromo-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.10 g/mol | CAS Common Chemistry |
| 229.102 g/mol | RDKit | |
| 229.095 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=CC=2SC(=NC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FVMCARDEQKVVIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.4713700000000003 | RDKit |
| 2.4714 | RDKit | |
| Molar Refractivity | 49.7304 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.93568126 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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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 = 229.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN2S.
