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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
Names and Synonyms:
2-Methoxy-5-Nitroaniline
Benzenamine, 2-methoxy-5-nitro-
o-Anisidine, 5-nitro-
2-Methoxy-5-nitrobenzenamine
1-Amino-2-methoxy-5-nitrobenzene
2-Methoxy-5-nitroaniline
5-Nitro-2-methoxyaniline
2-Amino-4-nitroanisole
5-Nitro-o-anisidine
3-Nitro-6-methoxyaniline
Azoamine Scarlet K
2-Amino-1-methoxy-4-nitrobenzene
1-Methoxy-2-amino-4-nitrobenzene
4-Nitro-2-aminoanisole
NSC 5510
(2-Methoxy-5-nitrophenyl)amine
2-(Methyloxy)-5-nitroaniline
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1N
InChI:
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3
Key Properties
Boiling Point
153-156 °C @ Press: 1.45 Torr
CAS Common Chemistry
Melting Point
118 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 |
| 168.152 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2068 g/cm3 @ Temp: 156 °C | CAS Common Chemistry | |
| Boiling Point | 153-156 °C @ Press: 1.45 Torr | 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 |
| LogP | 1.1855999999999998 | RDKit |
| Molar Refractivity | 44.060800000000015 | RDKit |
