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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
Names and Synonyms:
2-(4-Aminophenyl)-6-Methylbenzothiazole
Benzenamine, 4-(6-methyl-2-benzothiazolyl)-
Benzothiazole, 2-(p-aminophenyl)-6-methyl-
Benzothiazole, 1-(p-aminophenyl)-5-methyl-
4-(6-Methyl-2-benzothiazolyl)benzenamine
2-(4-Aminophenyl)-6-methylbenzothiazole
Dehydrothio-p-toluidine
4-(6-Methyl-2-benzothiazolyl)aniline
2-(p-Aminophenyl)-6-methylbenzothiazole
NSC 15370
NSC 57678
4-(6-Methylbenzo[d]thiazol-2-yl)aniline
Identifiers:
SMILES:
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
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
Key Properties
Boiling Point
434 °C
CAS Common Chemistry
Melting Point
194.8 °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 | 240.33 g/mol | CAS Common Chemistry |
| 240.33100000000002 g/mol | RDKit | |
| 240.072119384 g/mol | RDKit | |
| 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 |
| 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 |
| LogP | 3.8539200000000022 | RDKit |
| Molar Refractivity | 74.20540000000001 | RDKit |
