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3,3′-Dinitrobenzophenone
CAS: 21222-05-9 | C13H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21222-05-9
Molecular Formula:
C13H8N2O5
Molecular Mass:
272.22 g/mol
Names and Synonyms:
3,3′-Dinitrobenzophenone
Methanone, bis(3-nitrophenyl)-
Benzophenone, 3,3′-dinitro-
Bis(3-nitrophenyl)methanone
3,3′-Dinitrobenzophenone
m,m′-Dinitrobenzophenone
Bis(m-nitrophenyl) ketone
NSC 86515
Identifiers:
SMILES:
O=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H
Key Properties
Melting Point
155 °C
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 | 272.22 g/mol | CAS Common Chemistry |
| 272.216 g/mol | RDKit | |
| 272.043321356 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1)N(=O)=O)C2=CC=CC(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BSDKBWGNIJMCID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 3,3′-Dinitrobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| LogP | 2.734000000000001 | RDKit |
| Molar Refractivity | 69.62530000000001 | RDKit |
