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1-Methyl-4-(1-Methylethyl)-2-Nitrobenzene
CAS: 943-15-7 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
943-15-7
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
1-Methyl-4-(1-Methylethyl)-2-Nitrobenzene
Benzene, 1-methyl-4-(1-methylethyl)-2-nitro-
p-Cymene, 2-nitro-
1-Methyl-4-(1-methylethyl)-2-nitrobenzene
4-Isopropyl-2-nitrotoluene
2-Nitro-p-cymene
2-Methyl-5-isopropylnitrobenzene
NSC 9839
5-Isopropyl-2-methyl-1-nitrobenzene
4-Isopropyl-1-methyl-2-nitrobenzene
Identifiers:
SMILES:
Cc1ccc(C(C)C)cc1[N+](=O)[O-]
InChI:
InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3
Key Properties
Boiling Point
134 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.07 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 | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.067 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 134 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRKFWQDBPGTSOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-4-(1-methylethyl)-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.026620000000002 | RDKit |
| Molar Refractivity | 51.922400000000025 | RDKit |
