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4-Methoxy-1-Methyl-2-Nitrobenzene
CAS: 17484-36-5 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17484-36-5
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
4-Methoxy-1-Methyl-2-Nitrobenzene
Benzene, 4-methoxy-1-methyl-2-nitro-
Anisole, 4-methyl-3-nitro-
4-Methoxy-1-methyl-2-nitrobenzene
4-Methyl-3-nitroanisole
4-Methoxy-2-nitrotoluene
2-Nitro-4-methoxytoluene
3-Nitro-4-methylanisole
Identifiers:
SMILES:
COc1ccc(C)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3
Key Properties
Boiling Point
266.5 °C
CAS Common Chemistry
Melting Point
17 °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 | |
| Boiling Point | 266.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(OC)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBORNNNGTJSTLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | 4-Methoxy-1-methyl-2-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 |
