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2-[(4-Methylphenyl)Sulfonyl]Acetonitrile
CAS: 5697-44-9 | C9H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5697-44-9
Molecular Formula:
C9H9NO2S
Molecular Mass:
195.24 g/mol
Names and Synonyms:
2-[(4-Methylphenyl)Sulfonyl]Acetonitrile
Acetonitrile, 2-[(4-methylphenyl)sulfonyl]-
Acetonitrile, (p-tolylsulfonyl)-
Acetonitrile, [(4-methylphenyl)sulfonyl]-
2-[(4-Methylphenyl)sulfonyl]acetonitrile
4-Tolylsulfoacetonitrile
[(4-Methylphenyl)sulfonyl]acetonitrile
(p-Tolylsulfonyl)acetonitrile
Cyanomethyl p-tolyl sulfone
(4-Tolylsulfonyl)acetonitrile
p-Toluenesulfonylacetonitrile
NSC 125922
4-Methylbenzenesulfonylacetonitrile
Tosylacetonitrile
2-(4-Methylbenzenesulfonyl)acetonitrile
2-Tosylacetonitrile
(Toluene-4-sulfonyl)-acetonitrile
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)CC#N)cc1
InChI:
InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3
Key Properties
Melting Point
149.5-150.5 °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 |
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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 | 195.24 g/mol | CAS Common Chemistry |
| 195.243 g/mol | RDKit | |
| 195.035399528 g/mol | RDKit | |
| Canonical SMILES | N#CCS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBNNLJMGPASZPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149.5-150.5 °C | CAS Common Chemistry |
| Name | 2-[(4-Methylphenyl)sulfonyl]acetonitrile | 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 | 57.93 Ų | RDKit |
| LogP | 1.2923 | RDKit |
| Molar Refractivity | 48.84480000000002 | RDKit |
