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2-Methyl-3-Nitroaniline
CAS: 603-83-8 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-83-8
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.15299999999996 g/mol
Names and Synonyms:
2-Methyl-3-Nitroaniline
Benzenamine, 2-methyl-3-nitro-
o-Toluidine, 3-nitro-
2-Methyl-3-nitrobenzenamine
2-Methyl-3-nitroaniline
2-Amino-6-nitrotoluene
3-Nitro-o-toluidine
6-Nitro-2-aminotoluene
6-Amino-2-nitrotoluene
1-Amino-2-methyl-3-nitrobenzene
NSC 227939
NSC 25011
2-Methyl-3-nitro-phenylamine
Identifiers:
SMILES:
Cc1c(N)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(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 |
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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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 305 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(N)C1C | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HFCFJYRLBAANKN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 92 °C | Legacy Database | |
| cas-name | 2-Methyl-3-nitroaniline | Legacy Database | |
| LogP | 1.48542 | RDKit | |
| Molecular | Molecular Weight | 152.15299999999996 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 |
| Molar | Molar Refractivity | 42.24580000000001 | RDKit |
