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P-Nitrophenetole
CAS: 100-29-8 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-29-8
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
P-Nitrophenetole
Benzene, 1-ethoxy-4-nitro-
Phenetole, p-nitro-
1-Ethoxy-4-nitrobenzene
p-Nitrophenetole
4-Nitrophenetole
Ethyl p-nitrophenyl ether
p-Ethoxynitrobenzene
4-Ethoxynitrobenzene
4-Nitrophenyl ethyl ether
4-Ethoxy-1-nitrobenzene
p-Nitrobenzene ethyl ether
NSC 9812
Ethyl 4-nitrophenyl ether
Identifiers:
SMILES:
CCOc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
Key Properties
Boiling Point
283 °C
CAS Common Chemistry
Melting Point
60 °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 | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1176 g/cm3 @ Temp: 100 °C | CAS Common Chemistry | |
| Boiling Point | 283 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWPKEYHUZKMWKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | p-Nitrophenetole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 1.9935 | RDKit |
| Molar Refractivity | 44.26540000000002 | RDKit |
