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Molecule
Benzenamine, 2-Methoxy-5-Nitro-, Hydrochloride (1:1)
CAS: 67827-72-9 · C7H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67827-72-9
- Molecular Formula
- C7H9ClN2O3
- Molecular Mass
- 204.61 g/mol
Identifiers
CAS Registry Number
67827-72-9
SMILES
COc1ccc([N+](=O)[O-])cc1N.Cl
InChI Key
JBBNYKPRONOPHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3.ClH/c1-12-7-3-2-5(9(10)11)4-6(7)8;/h2-4H,8H2,1H3;1H
Names and Synonyms
- Benzenamine, 2-Methoxy-5-Nitro-, Hydrochloride (1:1) Synonym
- Benzenamine, 2-methoxy-5-nitro-, hydrochloride (1:1) Synonym
- Benzenamine, 2-methoxy-5-nitro-, monohydrochloride Synonym
- o-Anisidine, 5-nitro-, hydrochloride Synonym
- 2-Methoxy-5-nitroaniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.61 g/mol | CAS Common Chemistry |
| 204.613 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 |
| 73.55 Ų | chempirical lib | |
| LogP | 1.6073999999999997 | RDKit |
| 1.6074 | RDKit | |
| Molar Refractivity | 51.30880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 204.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 204.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O3.
