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1,4-Benzenedicarboxylic Acid, 2-Nitro-, 1,4-Dimethyl Ester
CAS: 5292-45-5 | C10H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5292-45-5
Molecular Formula:
C10H9NO6
Molecular Mass:
239.18 g/mol
Names and Synonyms:
1,4-Benzenedicarboxylic Acid, 2-Nitro-, 1,4-Dimethyl Ester
1,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-dimethyl ester
Terephthalic acid, nitro-, dimethyl ester
1,4-Benzenedicarboxylic acid, 2-nitro-, dimethyl ester
Dimethyl nitroterephthalate
Dimethyl 2-nitroterephthalate
Dimethyl 2-nitro-1,4-benzenedicarboxylate
Dimethyl o-nitroterephthalate
NSC 5056
1,4-Dimethyl 2-nitrobenzene-1,4-dicarboxylate
1-Nitrobenzene-2,5-dicarboxylic acid dimethyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChI:
InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3
Key Properties
Melting Point
142 °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 | 239.18 g/mol | CAS Common Chemistry |
| 239.18299999999996 g/mol | RDKit | |
| 239.042987008 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=O)OC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAYWCKGMOYQZAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedicarboxylic acid, 2-nitro-, 1,4-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.74000000000001 Ų | RDKit |
| LogP | 1.168 | RDKit |
| Molar Refractivity | 55.77540000000001 | RDKit |
