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2-Methoxy-4-Methyl-1-Nitrobenzene
CAS: 38512-82-2 | C8H9NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
38512-82-2
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
2-Methoxy-4-Methyl-1-Nitrobenzene
Benzene, 2-methoxy-4-methyl-1-nitro-
Anisole, 5-methyl-2-nitro-
2-Methoxy-4-methyl-1-nitrobenzene
5-Methyl-2-nitroanisole
3-Methyl-6-nitroanisole
3-Methoxy-4-nitrotoluene
2-Methoxy-4-methylnitrobenzene
2-Nitro-5-methylanisole
NSC 124451
Identifiers:
SMILES:
COc1cc(C)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
Key Properties
Boiling Point
153 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
57-58 °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 |
| 167.16399999999996 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Boiling Point | 153 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCOUVPWGTSKINY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 2-Methoxy-4-methyl-1-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 | 44.385400000000025 | RDKit |
