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4-(2′-Thiazolylazo)Resorcinol
CAS: 2246-46-0 | C9H7N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2246-46-0
Molecular Formula:
C9H7N3O2S
Molecular Mass:
221.24 g/mol
Names and Synonyms:
4-(2′-Thiazolylazo)Resorcinol
1,3-Benzenediol, 4-[2-(2-thiazolyl)diazenyl]-
1,3-Benzenediol, 4-(2-thiazolylazo)-
Resorcinol, 4-(2-thiazolylazo)-
4-[2-(2-Thiazolyl)diazenyl]-1,3-benzenediol
4-(2-Thiazolylazo)resorcinol
4-(2′-Thiazolylazo)resorcinol
TAR
NSC 298197
Identifiers:
SMILES:
Oc1ccc(N=Nc2nccs2)c(O)c1
InChI:
InChI=1S/C9H7N3O2S/c13-6-1-2-7(8(14)5-6)11-12-9-10-3-4-15-9/h1-5,13-14H
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 | 221.24 g/mol | CAS Common Chemistry |
| 221.24100000000004 g/mol | RDKit | |
| 221.025897464 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(N=NC2=NC=CS2)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3O2S/c13-6-1-2-7(8(14)5-6)11-12-9-10-3-4-15-9/h1-5,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=SHNIKUXMZFPPCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2′-Thiazolylazo)resorcinol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.07000000000001 Ų | RDKit |
| LogP | 2.9697000000000005 | RDKit |
| Molar Refractivity | 56.06160000000003 | RDKit |
