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4-Methyl-3-Nitroaniline
CAS: 119-32-4 | C7H8N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
119-32-4
Molecular Formula:
C7H8N2O2
Molecular Mass:
152.15 g/mol
Names and Synonyms:
4-Methyl-3-Nitroaniline
Benzenamine, 4-methyl-3-nitro-
p-Toluidine, 3-nitro-
4-Methyl-3-nitrobenzenamine
3-Nitro-4-methylaniline
2-Nitro-4-aminotoluene
3-Nitro-p-toluidine
4-Amino-2-nitrotoluene
4-Methyl-3-nitroaniline
m-Nitro-p-toluidine
5-Nitro-4-toluidine
3-Nitro-4-toluidine
1-Amino-3-nitro-4-methylbenzene
NSC 7731
4-Methyl-3-nitrophenylamine
Identifiers:
SMILES:
Cc1ccc(N)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3
Key Properties
Melting Point
45.5 °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 |
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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(N)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDIIPKWHAQGCJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.48542 | RDKit |
| Molar Refractivity | 42.24580000000001 | RDKit |
