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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
Names and Synonyms:
P-Toluenesulfonyl Isocyanate
Benzenesulfonyl isocyanate, 4-methyl-
p-Toluenesulfonic acid, anhydride with isocyanic acid
Isocyanic acid, anhydride with p-toluenesulfonic acid
4-Methylbenzenesulfonyl isocyanate
p-Toluenesulfonyl isocyanate
4-Toluenesulfonyl isocyanate
p-Tosyl isocyanate
p-Methylphenylsulfonyl isocyanate
4-Methylphenylsulfonyl isocyanate
Tosyl isocyanate
p-Methylbenzenesulfonyl isocyanate
Additive TI
PTSI
Toluenesulfonyl isocyanate
4-Toluolsulfonyl isocyanate
HK-additive TI
TI
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N=C=O)cc1
InChI:
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
Key Properties
Boiling Point
114-116 °C @ Press: 0.3-0.5 Torr
CAS Common Chemistry
Melting Point
188-189 °C
CAS Common Chemistry
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 | 197.22 g/mol | CAS Common Chemistry |
| 197.215 g/mol | RDKit | |
| 197.014664084 g/mol | RDKit | |
| Boiling Point | 114-116 °C @ Press: 0.3-0.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.48630000000002 | RDKit |
