Back to Search
2-Methyl-3,5-Dinitrobenzoic Acid
CAS: 28169-46-2 | C8H6N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28169-46-2
Molecular Formula:
C8H6N2O6
Molecular Mass:
226.14 g/mol
Names and Synonyms:
2-Methyl-3,5-Dinitrobenzoic Acid
Benzoic acid, 2-methyl-3,5-dinitro-
o-Toluic acid, 3,5-dinitro-
2-Methyl-3,5-dinitrobenzoic acid
3,5-Dinitro-o-toluic acid
NSC 168527
3,5-Dinitro-2-methylbenzoic acid
Identifiers:
SMILES:
Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
Key Properties
Melting Point
205-206 °C @ Solvent: Water
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 | 226.14 g/mol | CAS Common Chemistry |
| 226.14399999999998 g/mol | RDKit | |
| 226.022585912 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1C)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CDVNZMKTJIBBBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Methyl-3,5-dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58000000000001 Ų | RDKit |
| LogP | 1.5096199999999997 | RDKit |
| Molar Refractivity | 51.447100000000006 | RDKit |
