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1,2-Dimethoxy-4-Nitrobenzene
CAS: 709-09-1 | C8H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
709-09-1
Molecular Formula:
C8H9NO4
Molecular Mass:
183.16 g/mol
Names and Synonyms:
1,2-Dimethoxy-4-Nitrobenzene
Benzene, 1,2-dimethoxy-4-nitro-
Veratrole, 4-nitro-
1,2-Dimethoxy-4-nitrobenzene
3,4-Dimethoxynitrobenzene
4-Nitroveratrole
4-Nitro-1,2-dimethoxybenzene
NSC 10116
NSC 27974
NSC 93382
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1OC
InChI:
InChI=1S/C8H9NO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3
Key Properties
Melting Point
98 °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=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFWBUVZWCBFSQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 1,2-Dimethoxy-4-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 | 61.60000000000001 Ų | RDKit |
| LogP | 1.6119999999999997 | RDKit |
| Molar Refractivity | 46.20040000000002 | RDKit |
