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2-(4-Aminophenyl)Benzothiazole
CAS: 6278-73-5 | C13H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6278-73-5
Molecular Formula:
C13H10N2S
Molecular Mass:
226.30 g/mol
Names and Synonyms:
2-(4-Aminophenyl)Benzothiazole
Benzenamine, 4-(2-benzothiazolyl)-
Benzothiazole, 2-(p-aminophenyl)-
4-(2-Benzothiazolyl)benzenamine
2-(p-Aminophenyl)benzothiazole
2-(4-Aminophenyl)benzothiazole
2-(4′-Aminophenyl)benzothiazole
CJM 126
NSC 34445
4-(Benzothiazol-2-yl)phenylamine
2-(4-Aminophenyl)-1,3-benzothiazole
4-(Benzothiazol-2-yl)aniline
4-(Benzo[d]thiazol-2-yl)aniline
4-(Benzo[d]thiazol-2-yl)benzenamine
2-(4-Aminophenyl)benzo[d]thiazole
Identifiers:
SMILES:
Nc1ccc(-c2nc3ccccc3s2)cc1
InChI:
InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
Key Properties
Melting Point
150-153 °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 | 226.30 g/mol | CAS Common Chemistry |
| 226.30400000000003 g/mol | RDKit | |
| 226.05646932 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=2C=CC=CC12)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WKRCOZSCENDENK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-153 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)benzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 3.5455000000000014 | RDKit |
| Molar Refractivity | 69.46840000000002 | RDKit |
