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2-(4-Aminophenyl)-6-Methyl-7-Benzothiazolesulfonic Acid
CAS: 130-17-6 | C14H12N2O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-17-6
Molecular Formula:
C14H12N2O3S2
Molecular Mass:
320.40 g/mol
Names and Synonyms:
2-(4-Aminophenyl)-6-Methyl-7-Benzothiazolesulfonic Acid
7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-
7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid
2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid
Dehydrothio-p-toluidinesulfonic acid
p-(6-Methyl-7-sulfobenzothiazole)aniline
2-(4′-Aminophenyl)-6-methylbenzothiazole-7-sulfonic acid
NSC 203387
NSC 44566
2-(4-Aminophenyl)-6-methylbenzothiazolesulfonic acid
2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid
2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
Identifiers:
SMILES:
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChI:
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
Key Properties
Melting Point
319 °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 | 320.40 g/mol | CAS Common Chemistry |
| 320.39500000000004 g/mol | RDKit | |
| 320.0289342439999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=2SC(=NC2C=CC1C)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KGZUHYIHYBDNLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 319 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.28 Ų | RDKit |
| LogP | 3.10062 | RDKit |
| Molar Refractivity | 84.02000000000002 | RDKit |
