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1-Isopropyl-4-Nitrobenzene
CAS: 1817-47-6 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1817-47-6
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
1-Isopropyl-4-Nitrobenzene
Benzene, 1-(1-methylethyl)-4-nitro-
Cumene, p-nitro-
1-(1-Methylethyl)-4-nitrobenzene
p-Isopropylnitrobenzene
4-Nitrocumene
p-Nitrocumene
1-Isopropyl-4-nitrobenzene
4-Nitroisopropylbenzene
2-(p-Nitrophenyl)propane
4-Isopropylnitrobenzene
4-Isopropyl-1-nitrobenzene
p-Nitroisopropylbenzene
NSC 14494
4-Nitro-1-isopropylbenzene
1-Nitro-4-(propan-2-yl)benzene
1-Nitro-4-propan-2-ylbenzene
Identifiers:
SMILES:
CC(C)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3
Key Properties
Boiling Point
122 °C
CAS Common Chemistry
Density
1.09 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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0852 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXMYUMNAEKRMIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isopropyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.7182000000000013 | RDKit |
| Molar Refractivity | 47.18540000000003 | RDKit |
