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1,2,4,5-Tetramethyl-3,6-Dinitrobenzene
CAS: 5465-13-4 | C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5465-13-4
Molecular Formula:
C10H12N2O4
Molecular Mass:
224.22 g/mol
Names and Synonyms:
1,2,4,5-Tetramethyl-3,6-Dinitrobenzene
Benzene, 1,2,4,5-tetramethyl-3,6-dinitro-
1,2,4,5-Tetramethyl-3,6-dinitrobenzene
3,6-Dinitro-1,2,4,5-tetramethylbenzene
1,4-Dinitrodurene
1,4-Dinitro-2,3,5,6-tetramethylbenzene
Tetramethyl-1,4-dinitrobenzene
2,3,5,6-Tetramethyl-1,4-dinitrobenzene
NSC 28984
Identifiers:
SMILES:
Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[N+](=O)[O-]
InChI:
InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3
Key Properties
Melting Point
211.5 °C
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999998 g/mol | RDKit | |
| 224.079706864 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.330 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1C(=C(C(=C(C1C)C)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEPQXGFMAZTUEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211.5 °C | CAS Common Chemistry |
| Name | 1,2,4,5-Tetramethyl-3,6-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.7366800000000016 | RDKit |
| Molar Refractivity | 58.69880000000001 | RDKit |
