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4,4′-Dinitro-1,1′-Biphenyl
CAS: 1528-74-1 | C12H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1528-74-1
Molecular Formula:
C12H8N2O4
Molecular Mass:
244.21 g/mol
Names and Synonyms:
4,4′-Dinitro-1,1′-Biphenyl
1,1′-Biphenyl, 4,4′-dinitro-
Biphenyl, 4,4′-dinitro-
4,4′-Dinitro-1,1′-biphenyl
4,4′-Dinitrobiphenyl
4,4′-Dinitrodiphenyl
NSC 8738
1-Nitro-4-(4-nitrophenyl)benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChI:
InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H
Key Properties
Melting Point
240-243 °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 | 244.21 g/mol | CAS Common Chemistry |
| 244.206 g/mol | RDKit | |
| 244.048406736 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C=2C=CC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BDLNCFCZHNKBGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-243 °C | CAS Common Chemistry |
| Name | 4,4′-Dinitro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.1700000000000017 | RDKit |
| Molar Refractivity | 65.18680000000002 | RDKit |
