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Molecule
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
Identifiers
CAS Registry Number
6278-73-5
SMILES
Nc1ccc(-c2nc3ccccc3s2)cc1
InChI Key
WKRCOZSCENDENK-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(4-Aminophenyl)Benzothiazole Synonym
- Benzenamine, 4-(2-benzothiazolyl)- Synonym
- Benzothiazole, 2-(p-aminophenyl)- Synonym
- 4-(2-Benzothiazolyl)benzenamine Synonym
- 2-(p-Aminophenyl)benzothiazole Synonym
- 2-(4-Aminophenyl)benzothiazole Synonym
- 2-(4′-Aminophenyl)benzothiazole Synonym
- CJM 126 Synonym
- NSC 34445 Synonym
- 4-(Benzothiazol-2-yl)phenylamine Synonym
- 2-(4-Aminophenyl)-1,3-benzothiazole Synonym
- 4-(Benzothiazol-2-yl)aniline Synonym
- 4-(Benzo[d]thiazol-2-yl)aniline Synonym
- 4-(Benzo[d]thiazol-2-yl)benzenamine Synonym
- 2-(4-Aminophenyl)benzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.30 g/mol | CAS Common Chemistry |
| 226.30400000000003 g/mol | RDKit | |
| 226.304 g/mol | RDKit | |
| 226.297 g/mol | chempirical lib | |
| 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 |
| 3.5455 | RDKit | |
| Molar Refractivity | 69.46840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 226.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2S.
