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2-(4-Bromophenyl)Benzothiazole
CAS: 19654-19-4 | C13H8BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19654-19-4
Molecular Formula:
C13H8BrNS
Molecular Mass:
290.18 g/mol
Names and Synonyms:
2-(4-Bromophenyl)Benzothiazole
Benzothiazole, 2-(4-bromophenyl)-
Benzothiazole, 2-(p-bromophenyl)-
2-(4-Bromophenyl)benzothiazole
2-(4′-Bromophenyl)benzothiazole
2-(p-Bromophenyl)benzothiazole
2-(4-Bromophenyl)-1,3-benzothiazole
2-(4′-Bromophenyl)benzo[d]thiazole
2-(4-Bromophenyl)benzo[d]thiazole
Identifiers:
SMILES:
Brc1ccc(-c2nc3ccccc3s2)cc1
InChI:
InChI=1S/C13H8BrNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
Key Properties
Melting Point
132 °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 | 290.18 g/mol | CAS Common Chemistry |
| 290.185 g/mol | RDKit | |
| 288.956082356 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2=NC=3C=CC=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8BrNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=FQIRBKKYMJKENC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenyl)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 4.725800000000002 | RDKit |
| Molar Refractivity | 72.75600000000003 | RDKit |
