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1,4-Dimethoxy-2-Nitrobenzene
CAS: 89-39-4 | C8H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-39-4
Molecular Formula:
C8H9NO4
Molecular Mass:
183.16 g/mol
Names and Synonyms:
1,4-Dimethoxy-2-Nitrobenzene
Benzene, 1,4-dimethoxy-2-nitro-
1,4-Dimethoxy-2-nitrobenzene
2,5-Dimethoxynitrobenzene
Nitrohydroquinone dimethyl ether
NSC 1321
NSC 37986
Identifiers:
SMILES:
COc1ccc(OC)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
Key Properties
Melting Point
72.5 °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 | 183.16 g/mol | CAS Common Chemistry |
| 183.16299999999998 g/mol | RDKit | |
| 183.053157768 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPTOWXNJLZJTGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5 °C | CAS Common Chemistry |
| Name | 1,4-Dimethoxy-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.599999999999994 Ų | RDKit |
| LogP | 1.6119999999999999 | RDKit |
| Molar Refractivity | 46.20040000000002 | RDKit |
