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1-Ethyl-4-Nitrobenzene
CAS: 100-12-9 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-12-9
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
1-Ethyl-4-Nitrobenzene
Benzene, 1-ethyl-4-nitro-
1-Ethyl-4-nitrobenzene
p-Nitroethylbenzene
p-Ethylnitrobenzene
p-Nitrophenylethane
4-Ethylnitrobenzene
4-Ethyl-1-nitrobenzene
NSC 858
4-Nitro-1-ethylbenzene
Identifiers:
SMILES:
CCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
Key Properties
Boiling Point
245.5 °C
CAS Common Chemistry
Melting Point
-12.3 °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 |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1226 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 245.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RESTWAHJFMZUIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.3 °C | CAS Common Chemistry |
| Name | 1-Ethyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.1571999999999996 | RDKit |
| Molar Refractivity | 42.474400000000024 | RDKit |
