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Dimethyl 5-Nitroisophthalate
CAS: 13290-96-5 | C10H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13290-96-5
Molecular Formula:
C10H9NO6
Molecular Mass:
239.18 g/mol
Names and Synonyms:
Dimethyl 5-Nitroisophthalate
1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester
Isophthalic acid, 5-nitro-, dimethyl ester
1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester
Dimethyl 5-nitroisophthalate
5-Nitroisophthalic acid dimethyl ester
Dimethyl 5-nitrobenzene-1,3-dicarboxylate
5-Nitrobenzene-1,3-dicarboxylic acid dimethyl ester
NSC 93786
Identifiers:
SMILES:
COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
Key Properties
Melting Point
118-121 °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 |
| 239.183 g/mol | RDKit | |
| 239.042987008 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1)N(=O)=O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GGTSJKFPGKFLCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-121 °C | CAS Common Chemistry |
| Name | Dimethyl 5-nitroisophthalate | 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 |
