Back to Search
Molecule
P-Toluenesulfonyl Isocyanate
CAS: 4083-64-1 · C8H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4083-64-1
- Molecular Formula
- C8H7NO3S
- Molecular Mass
- 197.22 g/mol
Identifiers
CAS Registry Number
4083-64-1
SMILES
Cc1ccc(S(=O)(=O)N=C=O)cc1
InChI Key
VLJQDHDVZJXNQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
Names and Synonyms
- P-Toluenesulfonyl Isocyanate Common Name
- Benzenesulfonyl isocyanate, 4-methyl- Synonym
- p-Toluenesulfonic acid, anhydride with isocyanic acid Synonym
- Isocyanic acid, anhydride with p-toluenesulfonic acid Synonym
- 4-Methylbenzenesulfonyl isocyanate Synonym
- p-Toluenesulfonyl isocyanate Synonym
- 4-Toluenesulfonyl isocyanate Synonym
- p-Tosyl isocyanate Synonym
- p-Methylphenylsulfonyl isocyanate Synonym
- 4-Methylphenylsulfonyl isocyanate Synonym
- Tosyl isocyanate Synonym
- p-Methylbenzenesulfonyl isocyanate Synonym
- Additive TI Synonym
- PTSI Synonym
- Toluenesulfonyl isocyanate Synonym
- 4-Toluolsulfonyl isocyanate Synonym
- HK-additive TI Synonym
- TI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.22 g/mol | CAS Common Chemistry |
| 197.215 g/mol | RDKit | |
| 197.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLJQDHDVZJXNQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.57 Ų | RDKit |
| LogP | 1.01952 | RDKit |
| 1.0195 | RDKit | |
| Molar Refractivity | 46.48630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.014664084 g/mol | RDKit |
| Boiling Point | 114-116 °C @ 0.3-0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 197.22 g/mol. Edit any field — others recompute live.
