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Molecule
3,4-Dinitrobenzoic Acid
CAS: 528-45-0 · C7H4N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 528-45-0
- Molecular Formula
- C7H4N2O6
- Molecular Mass
- 212.12 g/mol
Identifiers
CAS Registry Number
528-45-0
SMILES
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChI Key
OMVRRHJJQILIJX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
Names and Synonyms
- 3,4-Dinitrobenzoic Acid Synonym
- Benzoic acid, 3,4-dinitro- Synonym
- 3,4-Dinitrobenzoic acid Synonym
- NSC 60713 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.12 g/mol | CAS Common Chemistry |
| 212.117 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OMVRRHJJQILIJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 3,4-Dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.2011999999999998 | RDKit |
| 1.2012 | RDKit | |
| Molar Refractivity | 46.710100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.006935848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 212.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O6.
