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1-Ethoxy-2-Fluorobenzene
CAS: 451-80-9 | C8H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
451-80-9
Molecular Formula:
C8H9FO
Molecular Mass:
140.16 g/mol
Names and Synonyms:
1-Ethoxy-2-Fluorobenzene
Benzene, 1-ethoxy-2-fluoro-
Phenetole, o-fluoro-
1-Ethoxy-2-fluorobenzene
o-Fluorophenetole
2-Fluorophenetole
2-Fluoro-1-ethoxybenzene
2-Ethoxyfluorobenzene
NSC 89718
Identifiers:
SMILES:
CCOc1ccccc1F
InChI:
InChI=1S/C8H9FO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
Key Properties
Boiling Point
171.4 °C
CAS Common Chemistry
Melting Point
-16.7 °C
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 |
| 140.15699999999995 g/mol | RDKit | |
| 140.063743128 g/mol | RDKit | |
| Boiling Point | 171.4 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQSJADMOVKSAQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.7 °C | CAS Common Chemistry |
| Name | 1-Ethoxy-2-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 |
