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Molecule
2,5-Dinitrobenzoic Acid
CAS: 610-28-6 · C7H4N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-28-6
- Molecular Formula
- C7H4N2O6
- Molecular Mass
- 212.12 g/mol
Identifiers
CAS Registry Number
610-28-6
SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChI Key
YKMDNKRCCODWMG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11)
Names and Synonyms
- 2,5-Dinitrobenzoic Acid Systematic Name
- Benzoic acid, 2,5-dinitro- Synonym
- 2,5-Dinitrobenzoic acid Synonym
- NSC 3810 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(=CC=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O6/c10-7(11)5-3-4(8(12)13)1-2-6(5)9(14)15/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YKMDNKRCCODWMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-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 | 46.7101 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
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5
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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.
