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Molecule
(Phenylsulfonyl)Acetonitrile
CAS: 7605-28-9 · C8H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7605-28-9
- Molecular Formula
- C8H7NO2S
- Molecular Mass
- 181.22 g/mol
Identifiers
CAS Registry Number
7605-28-9
SMILES
N#CCS(=O)(=O)c1ccccc1
InChI Key
ZFCFFNGBCVAUDE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
Names and Synonyms
- (Phenylsulfonyl)Acetonitrile Common Name
- Acetonitrile, 2-(phenylsulfonyl)- Synonym
- Acetonitrile, (phenylsulfonyl)- Synonym
- 2-(Phenylsulfonyl)acetonitrile Synonym
- Cyano(phenylsulfonyl)methane Synonym
- (Phenylsulfonyl)acetonitrile Synonym
- (Benzenesulfonyl)acetonitrile Synonym
- Cyanomethyl phenyl sulfone Synonym
- NSC 51007 Synonym
- 2-(Benzenesulfonyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.22 g/mol | CAS Common Chemistry |
| 181.216 g/mol | RDKit | |
| 181.209 g/mol | chempirical lib | |
| 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 |
| 0.9839 | RDKit | |
| Molar Refractivity | 44.10780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 181.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2S.
