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2-Methyl-5-Nitrobenzenesulfonic Acid
CAS: 121-03-9 | C7H7NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-03-9
Molecular Formula:
C7H7NO5S
Molecular Mass:
217.20 g/mol
Names and Synonyms:
2-Methyl-5-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 2-methyl-5-nitro-
o-Toluenesulfonic acid, 5-nitro-
2-Methyl-5-nitrobenzenesulfonic acid
p-Nitrotoluene-o-sulfonic acid
PNTOS
4-Nitro-2-toluenesulfonic acid
5-Nitro-o-toluenesulfonic acid
5-Nitro-2-methylbenzenesulfonic acid
NSC 9580
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChI:
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
Key Properties
Melting Point
133.5 °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 |
|---|
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 | 217.20 g/mol | CAS Common Chemistry |
| 217.202 g/mol | RDKit | |
| 217.004493324 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDTXQHVBLWYPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.51 Ų | RDKit |
| LogP | 1.1499199999999998 | RDKit |
| Molar Refractivity | 47.64800000000002 | RDKit |
