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2-Methylbenzenesulfonamide
CAS: 88-19-7 | C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-19-7
Molecular Formula:
C7H9NO2S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
2-Methylbenzenesulfonamide
Benzenesulfonamide, 2-methyl-
o-Toluenesulfonamide
2-Methylbenzenesulfonamide
o-Methylbenzenesulfonamide
Toluene-2-sulfonamide
o-Toluenesulfamide
2-Tolylsulfonamide
NSC 2185
2-Methylphenylsulfonamide
2-Methylbenzenesulfonimidic acid
2-Methylbenzene-1-sulfonamide
Identifiers:
SMILES:
Cc1ccccc1S(N)(=O)=O
InChI:
InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Key Properties
Boiling Point
214 °C @ Press: 9.98 Torr
CAS Common Chemistry
Melting Point
156.3 °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 | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| Boiling Point | 214 °C @ Press: 9.98 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YCMLQMDWSXFTIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.3 °C | CAS Common Chemistry |
| Name | 2-Methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 0.6424200000000001 | RDKit |
| Molar Refractivity | 42.55220000000001 | RDKit |
