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Molecule
2-Methoxy-5-Nitroaniline
CAS: 99-59-2 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-59-2
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
99-59-2
SMILES
COc1ccc([N+](=O)[O-])cc1N
InChI Key
NIPDVSLAMPAWTP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3
Names and Synonyms
- 2-Methoxy-5-Nitroaniline Systematic Name
- Benzenamine, 2-methoxy-5-nitro- Synonym
- o-Anisidine, 5-nitro- Synonym
- 2-Methoxy-5-nitrobenzenamine Synonym
- 1-Amino-2-methoxy-5-nitrobenzene Synonym
- 2-Methoxy-5-nitroaniline Synonym
- 5-Nitro-2-methoxyaniline Synonym
- 2-Amino-4-nitroanisole Synonym
- 5-Nitro-o-anisidine Synonym
- 3-Nitro-6-methoxyaniline Synonym
- Azoamine Scarlet K Synonym
- 2-Amino-1-methoxy-4-nitrobenzene Synonym
- 1-Methoxy-2-amino-4-nitrobenzene Synonym
- 4-Nitro-2-aminoanisole Synonym
- NSC 5510 Synonym
- (2-Methoxy-5-nitrophenyl)amine Synonym
- 2-(Methyloxy)-5-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2068 g/cm3 @ 156 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIPDVSLAMPAWTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 2-Methoxy-5-nitroaniline | 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 |
| 73.55 Ų | chempirical lib | |
| LogP | 1.1855999999999998 | RDKit |
| 1.1856 | RDKit | |
| Molar Refractivity | 44.060800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 168.053492116 g/mol | RDKit |
| Boiling Point | 153-156 °C @ 1.45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 168.15 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
