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1,4-Dinitrosobenzene
CAS: 105-12-4 | C6H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-12-4
Molecular Formula:
C6H4N2O2
Molecular Weight:
136.10999999999999 g/mol
Names and Synonyms:
1,4-Dinitrosobenzene
Benzene, p-dinitroso-
Benzene, 1,4-dinitroso-
NSC 4771
Actor DB
RD 3435-49
p-Dinitrosobenzene
1,4-Dinitrosobenzene
Identifiers:
SMILES:
O=Nc1ccc(N=O)cc1
InChI:
InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.11 g/mol | Legacy Database |
| cas-canonical-smile | O=NC1=CC=C(N=O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=MKZXROSCOHNKDX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-180 °C (decomp) None | Legacy Database |
| cas-name | 1,4-Dinitrosobenzene None | Legacy Database |
| LogP | 2.4824 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.35200000000001 | RDKit |
