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5-Methyl-2-Nitroaniline
CAS: 578-46-1 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-46-1
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
5-Methyl-2-Nitroaniline
(5-Methyl-2-nitrophenyl)amine
NSC 404025
NSC 28586
3-Methyl-6-nitroaniline
5-Methyl-2-nitroaniline
2-Nitro-5-methylaniline
6-Nitro-m-toluidine
1-Amino-3-methyl-6-nitrobenzene
3-Amino-4-nitrotoluene
5-Methyl-o-nitroaniline
4-Nitro-3-aminotoluene
5-Methyl-2-nitrobenzenamine
m-Toluidine, 6-nitro-
Benzenamine, 5-methyl-2-nitro-
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])c(N)c1
InChI:
InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/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 |
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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
| 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 | 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=C(C=C1N)C | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IGDYNWKWXUCIJB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 133 °C | Legacy Database | |
| cas-name | 5-Methyl-2-nitroaniline | Legacy Database | |
| Molar | Molar Refractivity | 42.24580000000002 | RDKit |
