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4-Nitro-N,N-Bis(4-Nitrophenyl)Benzenamine
CAS: 20440-93-1 | C18H12N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20440-93-1
Molecular Formula:
C18H12N4O6
Molecular Mass:
380.32 g/mol
Names and Synonyms:
4-Nitro-N,N-Bis(4-Nitrophenyl)Benzenamine
Benzenamine, 4-nitro-N,N-bis(4-nitrophenyl)-
Triphenylamine, 4,4′,4′′-trinitro-
4-Nitro-N,N-bis(4-nitrophenyl)benzenamine
Tris(p-nitrophenyl)amine
Tri(p-nitrophenyl)amine
Tris(4-nitrophenyl)amine
Tri(4-nitrophenyl)amine
4,4′,4′′-Trinitrotriphenylamine
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChI:
InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H
Key Properties
Melting Point
349-350 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.32 g/mol | CAS Common Chemistry |
| 380.3160000000001 g/mol | RDKit | |
| 380.075684104 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(=O)=O)C3=CC=C(C=C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=LSNJBIDKQIRWRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 349-350 °C | CAS Common Chemistry |
| Name | 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.66000000000003 Ų | RDKit |
| LogP | 4.881000000000003 | RDKit |
| Molar Refractivity | 101.08820000000001 | RDKit |
