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2-Amino-4-Benzothiazolol
CAS: 7471-03-6 | C7H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7471-03-6
Molecular Formula:
C7H6N2OS
Molecular Mass:
166.21 g/mol
Names and Synonyms:
2-Amino-4-Benzothiazolol
4-Benzothiazolol, 2-amino-
2-Amino-4-benzothiazolol
NSC 403535
2-Amino-4-hydroxybenzothiazole
2-Amino-1,3-benzothiazol-4-ol
2-Aminobenzothiazol-4-ol
Identifiers:
SMILES:
N=c1[nH]c2c(O)cccc2s1
InChI:
InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)
Key Properties
Melting Point
186 °C @ Solvent: Water
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 | 166.21 g/mol | CAS Common Chemistry |
| 166.20499999999998 g/mol | RDKit | |
| 166.020083812 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC=2SC(=NC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PFQJPSASUCHKRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-4-benzothiazolol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.870000000000005 Ų | RDKit |
| LogP | 1.41447 | RDKit |
| Molar Refractivity | 43.69520000000001 | RDKit |
