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1,4-Dimethyl-2-Nitrobenzene
CAS: 89-58-7 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-58-7
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
1,4-Dimethyl-2-Nitrobenzene
Benzene, 1,4-dimethyl-2-nitro-
p-Xylene, 2-nitro-
1,4-Dimethyl-2-nitrobenzene
2,5-Dimethylnitrobenzene
2-Nitro-1,4-dimethylbenzene
2,5-Dimethyl-1-nitrobenzene
2-Nitro-p-xylene
Nitro-p-xylene
1-Nitro-2,5-dimethylbenzene
1,4-Dimethylnitrobenzene
NSC 5591
2-Nitro-4-xylene
Identifiers:
SMILES:
Cc1ccc(C)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H9NO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3
Key Properties
Boiling Point
240.5 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1228 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 240.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSFHJMGROOFSRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | 1,4-Dimethyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.21164 | RDKit |
| Molar Refractivity | 42.57040000000002 | RDKit |
