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Molecule
3,5-Dinitrosalicylic Acid
CAS: 609-99-4 · C7H4N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 609-99-4
- Molecular Formula
- C7H4N2O7
- Molecular Mass
- 228.12 g/mol
Identifiers
CAS Registry Number
609-99-4
SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI Key
LWFUFLREGJMOIZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
Names and Synonyms
- 3,5-Dinitrosalicylic Acid Systematic Name
- Benzoic acid, 2-hydroxy-3,5-dinitro- Synonym
- Salicylic acid, 3,5-dinitro- Synonym
- 2-Hydroxy-3,5-dinitrobenzoic acid Synonym
- 3,5-Dinitro-2-hydroxybenzoic acid Synonym
- 3,5-Dinitrosalicylic acid Synonym
- DNS Synonym
- NSC 181 Synonym
- TCI-D 0850 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.12 g/mol | CAS Common Chemistry |
| 228.11599999999999 g/mol | RDKit | |
| 228.116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5-Dinitrosalicylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LWFUFLREGJMOIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.81 Ų | RDKit |
| 134.13 Ų | chempirical lib | |
| LogP | 0.9067999999999998 | RDKit |
| 0.9068 | RDKit | |
| Molar Refractivity | 48.374900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.00185046800001 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
160
140
120
100
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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 = 228.12 g/mol. Edit any field — others recompute live.
