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Bis(2,4-Dinitrophenyl) Oxalate
CAS: 16536-30-4 | C14H6N4O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16536-30-4
Molecular Formula:
C14H6N4O12
Molecular Mass:
422.22 g/mol
Names and Synonyms:
Bis(2,4-Dinitrophenyl) Oxalate
Ethanedioic acid, 1,2-bis(2,4-dinitrophenyl) ester
Oxalic acid, bis(2,4-dinitrophenyl) ester
Ethanedioic acid, bis(2,4-dinitrophenyl) ester
Phenol, 2,4-dinitro-, oxalate (2:1) (ester)
Bis(2,4-dinitrophenyl) oxalate
Identifiers:
SMILES:
O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H
Key Properties
Melting Point
189-192 °C @ Solvent: Nitrobenzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 | 422.22 g/mol | CAS Common Chemistry |
| 422.21800000000013 g/mol | RDKit | |
| 421.99822163199997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(2,4-dinitrophenyl)_oxalate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1N(=O)=O)N(=O)=O)C(=O)OC2=CC=C(C=C2N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H6N4O12/c19-13(29-11-3-1-7(15(21)22)5-9(11)17(25)26)14(20)30-12-4-2-8(16(23)24)6-10(12)18(27)28/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=CBZOGAWUNMFXFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-192 °C @ Solvent: Nitrobenzene | CAS Common Chemistry |
| Name | Bis(2,4-dinitrophenyl) oxalate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 225.15999999999997 Ų | RDKit |
| LogP | 1.8304 | RDKit |
| Molar Refractivity | 90.77160000000003 | RDKit |
