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Molecule
4-Methyl-3,5-Dinitrobenzoic Acid
CAS: 16533-71-4 · C8H6N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16533-71-4
- Molecular Formula
- C8H6N2O6
- Molecular Mass
- 226.14 g/mol
Identifiers
CAS Registry Number
16533-71-4
SMILES
Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChI Key
LZWWZQXBKVZKIP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
Names and Synonyms
- 4-Methyl-3,5-Dinitrobenzoic Acid Systematic Name
- Benzoic acid, 4-methyl-3,5-dinitro- Synonym
- p-Toluic acid, 3,5-dinitro- Synonym
- 4-Methyl-3,5-dinitrobenzoic acid Synonym
- 3,5-Dinitro-p-toluic acid Synonym
- 3,5-Dinitro-4-toluic acid Synonym
- NSC 5589 Synonym
- 3,5-Dinitro-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.14 g/mol | CAS Common Chemistry |
| 226.14399999999998 g/mol | RDKit | |
| 226.144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LZWWZQXBKVZKIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | 4-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 |
| 123.58 Ų | RDKit | |
| 113.9 Ų | chempirical lib | |
| LogP | 1.50962 | RDKit |
| 1.5096 | RDKit | |
| Molar Refractivity | 51.447100000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 226.022585912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 226.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O6.
