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O-Nitroanisole
CAS: 91-23-6 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-23-6
Molecular Formula:
C7H7NO3
Molecular Weight:
153.13699999999997 g/mol
Names and Synonyms:
O-Nitroanisole
Benzene, 1-methoxy-2-nitro-
Anisole, o-nitro-
1-Methoxy-2-nitrobenzene
2-Methoxynitrobenzene
o-Nitroanisole
o-Nitrophenyl methyl ether
1-Nitro-2-methoxybenzene
2-Nitroanisole
2-Methoxy-1-nitrobenzene
2-Nitromethoxybenzene
o-Methoxynitrobenzene
o-Nitrobenzene methyl ether
NSC 5506
Identifiers:
SMILES:
COc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.14 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/O-Nitroanisole | Legacy Database | |
| cas-boiling-point | 277 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=CC1OC | Legacy Database | |
| cas-density | 1.254 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CFBYEGUGFPZCNF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 9.4 °C | Legacy Database | |
| cas-name | 2-Nitroanisole | Legacy Database | |
| wikipedia-name | o-Nitroanisole | Legacy Database | |
| LogP | 1.6033999999999997 | RDKit | |
| Molecular | Molecular Weight | 153.13699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 39.64840000000002 | RDKit |
