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Molecule
4-(2′-Thiazolylazo)Resorcinol
CAS: 2246-46-0 · C9H7N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2246-46-0
- Molecular Formula
- C9H7N3O2S
- Molecular Mass
- 221.24 g/mol
Identifiers
CAS Registry Number
2246-46-0
SMILES
Oc1ccc(N=Nc2nccs2)c(O)c1
InChI Key
SHNIKUXMZFPPCS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2′-Thiazolylazo)Resorcinol Systematic Name
- 1,3-Benzenediol, 4-[2-(2-thiazolyl)diazenyl]- Synonym
- 1,3-Benzenediol, 4-(2-thiazolylazo)- Synonym
- Resorcinol, 4-(2-thiazolylazo)- Synonym
- 4-[2-(2-Thiazolyl)diazenyl]-1,3-benzenediol Synonym
- 4-(2-Thiazolylazo)resorcinol Synonym
- 4-(2′-Thiazolylazo)resorcinol Synonym
- TAR Synonym
- NSC 298197 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.24 g/mol | CAS Common Chemistry |
| 221.24100000000004 g/mol | RDKit | |
| 221.241 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 |
| 78.07 Ų | RDKit | |
| 77.54 Ų | chempirical lib | |
| LogP | 2.9697000000000005 | RDKit |
| 2.9697 | RDKit | |
| Molar Refractivity | 56.06160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.025897464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 221.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3O2S.
