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3-Methoxy-5-Nitrobenzenamine
CAS: 586-10-7 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-10-7
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
3-Methoxy-5-Nitrobenzenamine
Benzenamine, 3-methoxy-5-nitro-
m-Anisidine, 5-nitro-
3-Methoxy-5-nitrobenzenamine
3-Amino-5-nitroanisole
3-Methoxy-5-nitroaniline
3-Methoxy-5-nitrophenylamine
Identifiers:
SMILES:
COc1cc(N)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3
Key Properties
Melting Point
117-119 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.15200000000002 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(OC)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGWUXZLHDLNYHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | 3-Methoxy-5-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| LogP | 1.1856 | RDKit |
| Molar Refractivity | 44.060800000000015 | RDKit |
