Back to Search
1-Ethoxy-4-Fluorobenzene
CAS: 459-26-7 | C8H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-26-7
Molecular Formula:
C8H9FO
Molecular Mass:
140.16 g/mol
Names and Synonyms:
1-Ethoxy-4-Fluorobenzene
Benzene, 1-ethoxy-4-fluoro-
Phenetole, p-fluoro-
1-Ethoxy-4-fluorobenzene
p-Fluorophenetole
p-Ethoxyfluorobenzene
4-Fluoro-1-ethoxybenzene
Ethyl 4-fluorophenyl ether
4-Ethoxyfluorobenzene
NSC 89719
Identifiers:
SMILES:
CCOc1ccc(F)cc1
InChI:
InChI=1S/C8H9FO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Key Properties
Boiling Point
173 °C
CAS Common Chemistry
Melting Point
-8.5 °C
CAS Common Chemistry
Density
1.07 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 | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999998 g/mol | RDKit | |
| 140.063743128 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.07148 g/cm3 @ Temp: 18.2 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PURLWQWDGIIYBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.5 °C | CAS Common Chemistry |
| Name | 1-Ethoxy-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2244 | RDKit |
| Molar Refractivity | 37.56900000000001 | RDKit |
