Back to Search
Molecule
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
Identifiers
CAS Registry Number
100-29-8
SMILES
CCOc1ccc([N+](=O)[O-])cc1
InChI Key
NWPKEYHUZKMWKJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
Names and Synonyms
- P-Nitrophenetole Common Name
- 4-Nitrophenetole Synonym
- Benzene, 1-ethoxy-4-nitro- Synonym
- Phenetole, p-nitro- Synonym
- 1-Ethoxy-4-nitrobenzene Synonym
- p-Nitrophenetole Synonym
- Ethyl p-nitrophenyl ether Synonym
- p-Ethoxynitrobenzene Synonym
- 4-Ethoxynitrobenzene Synonym
- 4-Nitrophenyl ethyl ether Synonym
- 4-Ethoxy-1-nitrobenzene Synonym
- p-Nitrobenzene ethyl ether Synonym
- NSC 9812 Synonym
- Ethyl 4-nitrophenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1176 g/cm3 @ 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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 1.9935 | RDKit |
| Molar Refractivity | 44.26540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 167.16 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
