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Bis(4-Nitrophenyl) Carbonate
CAS: 5070-13-3 | C13H8N2O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5070-13-3
Molecular Formula:
C13H8N2O7
Molecular Mass:
304.21 g/mol
Names and Synonyms:
Bis(4-Nitrophenyl) Carbonate
Carbonic acid, bis(4-nitrophenyl) ester
Carbonic acid, bis(p-nitrophenyl) ester
Bis(4-nitrophenyl) carbonate
p,p′-Dinitrodiphenylcarbonate
Bis(p-nitrophenyl) carbonate
4,4′-Dinitrodiphenyl carbonate
Di-4-nitrophenyl carbonate
Di-p-nitrophenyl carbonate
NSC 1730
Di(4-nitropropyl) carbonate
Identifiers:
SMILES:
O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H
Key Properties
Melting Point
140 °C @ Solvent: Chloroform
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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4
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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 | 304.21 g/mol | CAS Common Chemistry |
| 304.21400000000006 g/mol | RDKit | |
| 304.033150596 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)OC2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ACBQROXDOHKANW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | Bis(4-nitrophenyl) carbonate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.81 Ų | RDKit |
| LogP | 3.080800000000001 | RDKit |
| Molar Refractivity | 72.84480000000002 | RDKit |
