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4-Bromo-2-Benzothiazolamine
CAS: 20358-02-5 | C7H5BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20358-02-5
Molecular Formula:
C7H5BrN2S
Molecular Mass:
229.10 g/mol
Names and Synonyms:
4-Bromo-2-Benzothiazolamine
2-Benzothiazolamine, 4-bromo-
Benzothiazole, 2-amino-4-bromo-
4-Bromo-2-benzothiazolamine
2-Amino-4-bromobenzothiazole
4-Bromobenzo[d]thiazol-2-amine
2-Amino-4-bromo-1,3-benzothiazole
Identifiers:
SMILES:
N=c1[nH]c2c(Br)cccc2s1
InChI:
InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
Key Properties
Melting Point
182-184 °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 |
|---|
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 | 229.10 g/mol | CAS Common Chemistry |
| 229.102 g/mol | RDKit | |
| 227.93568126 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.7304 | RDKit |
