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4,5-Dimethyl-2-Nitrobenzenamine
CAS: 6972-71-0 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6972-71-0
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
4,5-Dimethyl-2-Nitrobenzenamine
Benzenamine, 4,5-dimethyl-2-nitro-
3,4-Xylidine, 6-nitro-
4,5-Dimethyl-2-nitrobenzenamine
4,5-Dimethyl-2-nitroaniline
2-Nitro-4,5-dimethylaniline
6-Nitro-3,4-dimethylaniline
3,4-Dimethyl-6-nitroaniline
NSC 62010
1-Amino-3,4-dimethyl-6-nitrobenzene
Identifiers:
SMILES:
Cc1cc(N)c([N+](=O)[O-])cc1C
InChI:
InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3
Key Properties
Melting Point
140 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.07422756 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(=CC1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PINGKGKKUSYUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7938399999999999 | RDKit |
| Molar Refractivity | 46.98280000000001 | RDKit |
