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Molecule
2,5-Dinitrophenol
CAS: 329-71-5 · C6H4N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 329-71-5
- Molecular Formula
- C6H4N2O5
- Molecular Mass
- 184.11 g/mol
Identifiers
CAS Registry Number
329-71-5
SMILES
O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
InChI Key
UWEZBKLLMKVIPI-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H
Names and Synonyms
- 2,5-Dinitrophenol Systematic Name
- Phenol, 2,5-dinitro- Synonym
- 2,5-Dinitrophenol Synonym
- 2,5-DNP Synonym
- Phenol, γ-dinitro- Synonym
- NSC 90441 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.11 g/mol | CAS Common Chemistry |
| 184.107 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(O)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=UWEZBKLLMKVIPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2,5-Dinitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51 Ų | RDKit |
| 96.83 Ų | chempirical lib | |
| LogP | 1.2085999999999997 | RDKit |
| 1.2086 | RDKit | |
| Molar Refractivity | 41.41560000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.012021228 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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 = 184.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O5.
