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3-Nitroanisole
CAS: 555-03-3 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-03-3
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
3-Nitroanisole
Benzene, 1-methoxy-3-nitro-
Anisole, m-nitro-
1-Methoxy-3-nitrobenzene
m-Methoxynitrobenzene
m-Nitroanisole
3-Nitroanisole
3-Methoxynitrobenzene
Methyl m-nitrophenyl ether
3-Methoxy-1-nitrobenzene
3-Nitromethoxybenzene
m-Nitroanisole
NSC 4956
1-Nitro-3-methoxybenzene
Identifiers:
SMILES:
COc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
258 °C
CAS Common Chemistry
Melting Point
38.5 °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 | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGYFINWERLNPHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38.5 °C | CAS Common Chemistry |
| Name | 3-Nitroanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.6033999999999997 | RDKit |
| Molar Refractivity | 39.64840000000002 | RDKit |
