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Molecule
2-(4-Aminophenyl)-6-Methylbenzothiazole
CAS: 92-36-4 · C14H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 92-36-4
- Molecular Formula
- C14H12N2S
- Molecular Mass
- 240.33 g/mol
Identifiers
CAS Registry Number
92-36-4
SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChI Key
XRTJYEIMLZALBD-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
Names and Synonyms
- 2-(4-Aminophenyl)-6-Methylbenzothiazole Synonym
- Benzenamine, 4-(6-methyl-2-benzothiazolyl)- Synonym
- Benzothiazole, 2-(p-aminophenyl)-6-methyl- Synonym
- Benzothiazole, 1-(p-aminophenyl)-5-methyl- Synonym
- 4-(6-Methyl-2-benzothiazolyl)benzenamine Synonym
- 2-(4-Aminophenyl)-6-methylbenzothiazole Synonym
- Dehydrothio-p-toluidine Synonym
- 4-(6-Methyl-2-benzothiazolyl)aniline Synonym
- 2-(p-Aminophenyl)-6-methylbenzothiazole Synonym
- NSC 15370 Synonym
- NSC 57678 Synonym
- 4-(6-Methylbenzo[d]thiazol-2-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 434 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC=2C=C(C=CC12)C)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.33100000000002 g/mol | RDKit | |
| 240.331 g/mol | RDKit | |
| 242.217 g/mol | chempirical lib | |
| InChI | InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRTJYEIMLZALBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194.8 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)-6-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 |
| 38.38 Ų | chempirical lib | |
| LogP | 3.8539200000000022 | RDKit |
| 3.8539 | RDKit | |
| Molar Refractivity | 74.20540000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 240.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 240.33 g/mol. Edit any field — others recompute live.
