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Dimethyl 4-Nitrophthalate
CAS: 610-22-0 | C10H9NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-22-0
Molecular Formula:
C10H9NO6
Molecular Mass:
239.18 g/mol
Names and Synonyms:
Dimethyl 4-Nitrophthalate
1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
Phthalic acid, 4-nitro-, dimethyl ester
1,2-Benzenedicarboxylic acid, 4-nitro-, dimethyl ester
Dimethyl 4-nitrophthalate
4-Nitrophthalic acid dimethyl ester
1,2-Bis(methoxycarbonyl)-4-nitrobenzene
Dimethyl 4-nitrobenzene-1,2-dicarboxylate
4-Nitro-1,2-benzenedicarboxylic acid dimethyl ester
NSC 9410
1,2-Dimethyl 4-nitrobenzene-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OC
InChI:
InChI=1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
Key Properties
Boiling Point
192-195 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
65 °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 | |
| Boiling Point | 192-195 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1C(=O)OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWBDWELWBUWSNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Dimethyl 4-nitrophthalate | 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 | 95.74 Ų | RDKit |
| LogP | 1.168 | RDKit |
| Molar Refractivity | 55.77540000000002 | RDKit |
