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2,4-Dimethyl-6-Nitroaniline
CAS: 1635-84-3 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1635-84-3
Molecular Formula:
C8H10N2O2
Molecular Weight:
166.18 g/mol
Names and Synonyms:
2,4-Dimethyl-6-Nitroaniline
NSC 9816
6-Nitro-2,4-xylidine
4,6-Dimethyl-2-nitroaniline
2-Nitro-4,6-dimethylaniline
Benzenamine, 2,4-dimethyl-6-nitro-
2,4-Dimethyl-6-nitro-phenylamine
4-Amino-5-nitro-m-xylene
2,4-Dimethyl-6-nitrobenzenamine
2,4-Xylidine, 6-nitro-
2,4-Dimethyl-6-nitroaniline
Identifiers:
SMILES:
Cc1cc(C)c(N)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H10N2O2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,9H2,1-2H3
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 166.18 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC(=CC(=C1N)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H10N2O2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,9H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VSRYYONYIUUFFY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 68 °C | Legacy Database | |
| cas-name | 2,4-Dimethyl-6-nitroaniline | Legacy Database | |
| LogP | 1.7938399999999999 | RDKit | |
| Molecular | Molecular Weight | 166.18 g/mol | RDKit |
| Exact | Exact Molecular Weight | 166.07422756 g/mol | RDKit |
| Heavy | Heavy Atom Count | 12 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 | 46.98280000000001 | RDKit |
