Back to Search
1-Methoxy-2-Methyl-4-Nitrobenzene
CAS: 50741-92-9 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50741-92-9
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
1-Methoxy-2-Methyl-4-Nitrobenzene
Benzene, 1-methoxy-2-methyl-4-nitro-
Anisole, 2-methyl-4-nitro-
1-Methoxy-2-methyl-4-nitrobenzene
2-Methyl-4-nitroanisole
2-Methoxy-5-nitrotoluene
4-Methoxy-3-methylnitrobenzene
3-Methyl-4-methoxynitrobenzene
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1C
InChI:
InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
Key Properties
Melting Point
63 °C @ Solvent: Ligroine
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 | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOZMIJZYJZQOBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-Methoxy-2-methyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 1.9118199999999999 | RDKit |
| Molar Refractivity | 44.38540000000002 | RDKit |
