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Molecule
Tosyl Azide
CAS: 941-55-9 · C7H7N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 941-55-9
- Molecular Formula
- C7H7N3O2S
- Molecular Mass
- 197.22 g/mol
Identifiers
CAS Registry Number
941-55-9
SMILES
Cc1ccc(S(=O)(=O)N=[N+]=[N-])cc1
InChI Key
NDLIRBZKZSDGSO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3
Names and Synonyms
- Tosyl Azide Common Name
- Benzenesulfonyl azide, 4-methyl- Synonym
- p-Toluenesulfonyl azide Synonym
- 4-Methylbenzenesulfonyl azide Synonym
- p-Toluenesulfonazide Synonym
- Tosyl azide Synonym
- Tosyl nitride Synonym
- p-Tolylsulfonyl azide Synonym
- p-Methylphenylsulfonyl azide Synonym
- p-Toluenesulfonic acid azide Synonym
- Azido-p-toluenesulfonic acid Synonym
- 4-Toluenesulfonyl azide Synonym
- p-Tosyl azide Synonym
- 4-Methylphenylsulfonyl azide Synonym
- NSC 138649 Synonym
- p-Methylbenzenesulfonyl azide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.22 g/mol | CAS Common Chemistry |
| 197.21900000000002 g/mol | RDKit | |
| 197.219 g/mol | RDKit | |
| 197.212 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tosyl_azide | CAS Common Chemistry |
| Canonical SMILES | [N-]=[N+]=NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDLIRBZKZSDGSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Tosyl azide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.9 Ų | RDKit |
| LogP | 1.9940200000000001 | RDKit |
| 1.994 | RDKit | |
| Molar Refractivity | 47.51080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.025897464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 197.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O2S.
