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4-Methylbenzenesulfonyl Cyanide
CAS: 19158-51-1 | C8H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19158-51-1
Molecular Formula:
C8H7NO2S
Molecular Mass:
181.22 g/mol
Names and Synonyms:
4-Methylbenzenesulfonyl Cyanide
Benzenesulfonyl cyanide, 4-methyl-
p-Toluenesulfonyl cyanide
4-Methylbenzenesulfonyl cyanide
Tosyl cyanide
p-Tolylsulfonyl cyanide
4-Toluenesulfonyl cyanide
(4-Methylphenyl)sulfonylformonitrile
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)C#N)cc1
InChI:
InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3
Key Properties
Melting Point
46-48 °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 | 181.22 g/mol | CAS Common Chemistry |
| 181.216 g/mol | RDKit | |
| 181.019749464 g/mol | RDKit | |
| Canonical SMILES | N#CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JONIMGVUGJVFQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | 4-Methylbenzenesulfonyl cyanide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 1.2498 | RDKit |
| Molar Refractivity | 43.977800000000016 | RDKit |
