Back to Search
2-Amino-6-Bromobenzothiazole
CAS: 15864-32-1 | C7H5BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15864-32-1
Molecular Formula:
C7H5BrN2S
Molecular Mass:
229.10 g/mol
Names and Synonyms:
2-Amino-6-Bromobenzothiazole
2-Benzothiazolamine, 6-bromo-
Benzothiazole, 2-amino-6-bromo-
Benzothiazole, 1-amino-5-bromo-
6-Bromo-2-benzothiazolamine
2-Amino-6-bromobenzothiazole
6-Bromo-2-aminobenzothiazole
NSC 270077
(6-Bromobenzothiazol-2-yl)amine
6-Bromobenzo[d]thiazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c2ccc(Br)cc2s1
InChI:
InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Key Properties
Melting Point
210-212 °C
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 | BrC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VZEBSJIOUMDNLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | 2-Amino-6-bromobenzothiazole | 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 |
