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Molecule
1-(2-Thiazolylazo)-2-Naphthol
CAS: 1147-56-4 · C13H9N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1147-56-4
- Molecular Formula
- C13H9N3OS
- Molecular Mass
- 255.30 g/mol
Identifiers
CAS Registry Number
1147-56-4
SMILES
Oc1ccc2ccccc2c1N=Nc1nccs1
InChI Key
IOMXCGDXEUDZAK-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H
Names and Synonyms
- 1-(2-Thiazolylazo)-2-Naphthol Synonym
- 2-Naphthalenol, 1-[2-(2-thiazolyl)diazenyl]- Synonym
- 2-Naphthol, 1-(2-thiazolylazo)- Synonym
- 2-Naphthalenol, 1-(2-thiazolylazo)- Synonym
- 1-[2-(2-Thiazolyl)diazenyl]-2-naphthalenol Synonym
- 1-(2-Thiazolylazo)-2-naphthol Synonym
- TAN Synonym
- (2-Thiazolylazo)-2-naphthol Synonym
- β-TAN Synonym
- 1-(1,3-Thiazolyl-2-azo)-2-naphthol Synonym
- TAN (spectrophotometric reagent) Synonym
- NSC 139021 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.30 g/mol | CAS Common Chemistry |
| 255.302 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC=2C=CC=CC2C1N=NC3=NC=CS3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H | CAS Common Chemistry |
| InChI Key | InChIKey=IOMXCGDXEUDZAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Thiazolylazo)-2-naphthol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.84 Ų | RDKit |
| 57.31 Ų | chempirical lib | |
| LogP | 4.417300000000002 | RDKit |
| 4.4173 | RDKit | |
| Molar Refractivity | 71.90280000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.046632908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 255.30 g/mol. Edit any field — others recompute live.
