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4-Methyl-3-Nitroaniline
CAS: 119-32-4 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-32-4
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.15300000000002 g/mol
Names and Synonyms:
4-Methyl-3-Nitroaniline
4-Methyl-3-nitrophenylamine
NSC 7731
1-Amino-3-nitro-4-methylbenzene
3-Nitro-4-toluidine
5-Nitro-4-toluidine
m-Nitro-p-toluidine
4-Methyl-3-nitroaniline
4-Amino-2-nitrotoluene
3-Nitro-p-toluidine
2-Nitro-4-aminotoluene
3-Nitro-4-methylaniline
4-Methyl-3-nitrobenzenamine
p-Toluidine, 3-nitro-
Benzenamine, 4-methyl-3-nitro-
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
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 | 152.15300000000002 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 | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 69.16 Ų | RDKit |
| Physical Properties | LogP | 1.48542 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC(N)=CC=C1C | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=GDIIPKWHAQGCJF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 45.5 °C | Legacy Database | |
| cas-name | 4-Methyl-3-nitroaniline | Legacy Database | |
| Molar | Molar Refractivity | 42.24580000000001 | RDKit |
