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Benzenamine, 2-Methoxy-5-Nitro-, Hydrochloride (1:1)
CAS: 67827-72-9 | C7H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67827-72-9
Molecular Formula:
C7H9ClN2O3
Molecular Mass:
204.61 g/mol
Names and Synonyms:
Benzenamine, 2-Methoxy-5-Nitro-, Hydrochloride (1:1)
Benzenamine, 2-methoxy-5-nitro-, hydrochloride (1:1)
Benzenamine, 2-methoxy-5-nitro-, monohydrochloride
o-Anisidine, 5-nitro-, hydrochloride
2-Methoxy-5-nitroaniline hydrochloride
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1N.Cl
InChI:
InChI=1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
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 | 204.61 g/mol | CAS Common Chemistry |
| 204.613 g/mol | RDKit | |
| 204.030169828 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JBBNYKPRONOPHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 2-methoxy-5-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.6073999999999997 | RDKit |
| Molar Refractivity | 51.30880000000002 | RDKit |
