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2-Methoxy-1-Methyl-4-Nitrobenzene
CAS: 13120-77-9 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13120-77-9
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2-Methoxy-1-Methyl-4-Nitrobenzene
Benzene, 2-methoxy-1-methyl-4-nitro-
Anisole, 2-methyl-5-nitro-
2-Methoxy-1-methyl-4-nitrobenzene
2-Methoxy-4-nitrotoluene
4-Nitro-2-methoxytoluene
2-Methyl-5-nitroanisole
NSC 25213
3-Methoxy-4-methylnitrobenzene
Identifiers:
SMILES:
COc1cc([N+](=O)[O-])ccc1C
InChI:
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
Key Properties
Melting Point
69-70 °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 | 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(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVQGZNRUEVFXKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 2-Methoxy-1-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 |
