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(Phenylsulfonyl)Acetonitrile
CAS: 7605-28-9 | C8H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7605-28-9
Molecular Formula:
C8H7NO2S
Molecular Mass:
181.22 g/mol
Names and Synonyms:
(Phenylsulfonyl)Acetonitrile
Acetonitrile, 2-(phenylsulfonyl)-
Acetonitrile, (phenylsulfonyl)-
2-(Phenylsulfonyl)acetonitrile
Cyano(phenylsulfonyl)methane
(Phenylsulfonyl)acetonitrile
(Benzenesulfonyl)acetonitrile
Cyanomethyl phenyl sulfone
NSC 51007
2-(Benzenesulfonyl)acetonitrile
Identifiers:
SMILES:
N#CCS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
Key Properties
Melting Point
112.5-113.0 °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#CCS(=O)(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFCFFNGBCVAUDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.5-113.0 °C | CAS Common Chemistry |
| Name | (Phenylsulfonyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.98388 | RDKit |
| Molar Refractivity | 44.10780000000002 | RDKit |
