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Molecule
1,4-Dinitrobenzene
CAS: 100-25-4 · C6H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-25-4
- Molecular Formula
- C6H4N2O4
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
100-25-4
SMILES
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChI Key
FYFDQJRXFWGIBS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
Names and Synonyms
- 1,4-Dinitrobenzene Systematic Name
- Benzene, 1,4-dinitro- Synonym
- Benzene, p-dinitro- Synonym
- 1,4-Dinitrobenzene Synonym
- p-Dinitrobenzene Synonym
- Para-dinitrobenzene Synonym
- NSC 3809 Synonym
- 1,4-Dintrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.108 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.625 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Dinitrobenzene | CAS Common Chemistry |
| Boiling Point | 297 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FYFDQJRXFWGIBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | 1,4-Dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.503 | RDKit |
| Molar Refractivity | 39.75080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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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Quick conversion
MW = 168.11 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O4.
