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1,3-Diethyl 5-Nitro-1,3-Benzenedicarboxylate
CAS: 10560-13-1 | C12H13NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10560-13-1
Molecular Formula:
C12H13NO6
Molecular Mass:
267.24 g/mol
Names and Synonyms:
1,3-Diethyl 5-Nitro-1,3-Benzenedicarboxylate
1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-diethyl ester
Isophthalic acid, 5-nitro-, diethyl ester
1,3-Benzenedicarboxylic acid, 5-nitro-, diethyl ester
1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3
Key Properties
Melting Point
85-86 °C @ Solvent: Ethanol
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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 267.24 g/mol | CAS Common Chemistry |
| 267.23699999999997 g/mol | RDKit | |
| 267.074287136 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=C(C=C(C1)N(=O)=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYBFOSCCWZPUSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.74000000000001 Ų | RDKit |
| LogP | 1.9482 | RDKit |
| Molar Refractivity | 65.00940000000001 | RDKit |
