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Molecule
2-[(4-Methylphenyl)Sulfonyl]Acetonitrile
CAS: 5697-44-9 · C9H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5697-44-9
- Molecular Formula
- C9H9NO2S
- Molecular Mass
- 195.24 g/mol
Identifiers
CAS Registry Number
5697-44-9
SMILES
Cc1ccc(S(=O)(=O)CC#N)cc1
InChI Key
BBNNLJMGPASZPD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3
Names and Synonyms
- 2-[(4-Methylphenyl)Sulfonyl]Acetonitrile Synonym
- Acetonitrile, 2-[(4-methylphenyl)sulfonyl]- Synonym
- Acetonitrile, (p-tolylsulfonyl)- Synonym
- Acetonitrile, [(4-methylphenyl)sulfonyl]- Synonym
- 2-[(4-Methylphenyl)sulfonyl]acetonitrile Synonym
- 4-Tolylsulfoacetonitrile Synonym
- [(4-Methylphenyl)sulfonyl]acetonitrile Synonym
- (p-Tolylsulfonyl)acetonitrile Synonym
- Cyanomethyl p-tolyl sulfone Synonym
- (4-Tolylsulfonyl)acetonitrile Synonym
- p-Toluenesulfonylacetonitrile Synonym
- NSC 125922 Synonym
- 4-Methylbenzenesulfonylacetonitrile Synonym
- Tosylacetonitrile Synonym
- 2-(4-Methylbenzenesulfonyl)acetonitrile Synonym
- 2-Tosylacetonitrile Synonym
- (Toluene-4-sulfonyl)-acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.24 g/mol | CAS Common Chemistry |
| 195.243 g/mol | RDKit | |
| 195.236 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 195.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2S.
