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N-Methyl-2-Nitrobenzenamine
CAS: 612-28-2 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-28-2
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
N-Methyl-2-Nitrobenzenamine
4-(N-Methylamino)-3-nitrobenzene
(Methyl)(2-nitrophenyl)amine
NSC 86672
2-(Methylamino)nitrobenzene
2-Nitro-N-methylaniline
N-Methyl-2-nitroaniline
o-(Methylamino)nitrobenzene
N-Methyl-o-nitroaniline
o-Nitro-N-methylaniline
N-Methyl-2-nitrobenzenamine
Aniline, N-methyl-o-nitro-
Benzenamine, N-methyl-2-nitro-
Identifiers:
SMILES:
CNc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.153 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 55.17 Ų | RDKit |
| Physical Properties | LogP | 1.6364999999999998 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-boiling-point | 158 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=CC1NC | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=KFBOUJZFFJDYTA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 38 °C | Legacy Database | |
| cas-name | N-Methyl-2-nitrobenzenamine | Legacy Database | |
| Molar | Molar Refractivity | 42.64310000000002 | RDKit |
