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N-Methyl-4-Nitroaniline
CAS: 100-15-2 | C7H8N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
100-15-2
Molecular Formula:
C7H8N2O2
Molecular Mass:
152.15 g/mol
Names and Synonyms:
N-Methyl-4-Nitroaniline
Benzenamine, N-methyl-4-nitro-
Aniline, N-methyl-p-nitro-
N-Methyl-4-nitrobenzenamine
N-Monomethyl-p-nitroaniline
N-Methyl-p-nitroaniline
N-Methyl-4-nitroaniline
p-(Methylamino)nitrobenzene
N-Methyl-p-nitraniline
4-Nitro-N-methylaniline
p-Nitro-N-methylaniline
4-(Methylamino)nitrobenzene
Methyl(4-nitrophenyl)amine
NSC 5390
N-(4-Nitrophenyl)-N-methylamine
Identifiers:
SMILES:
CNc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
Key Properties
Melting Point
152 °C
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 | 152.15 g/mol | CAS Common Chemistry |
| 152.15300000000002 g/mol | RDKit | |
| 152.058577496 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIFJZJPMHNUGRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | N-Methyl-4-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| LogP | 1.6364999999999998 | RDKit |
| Molar Refractivity | 42.64310000000002 | RDKit |
