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1-Ethoxy-2-Nitrobenzene
CAS: 610-67-3 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-67-3
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
1-Ethoxy-2-Nitrobenzene
Benzene, 1-ethoxy-2-nitro-
Phenetole, o-nitro-
1-Ethoxy-2-nitrobenzene
o-Nitrophenetole
Ethyl o-nitrophenyl ether
2-Nitrophenetole
2-Ethoxynitrobenzene
o-Nitrobenzene ethyl ether
NSC 5404
Identifiers:
SMILES:
CCOc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
Key Properties
Boiling Point
267 °C
CAS Common Chemistry
Melting Point
2.2 °C
CAS Common Chemistry
Density
1.19 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 |
| 167.16399999999996 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1903 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 267 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGLGESCVNJSAQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.2 °C | CAS Common Chemistry |
| Name | 1-Ethoxy-2-nitrobenzene | 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 |
