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Molecule
1-Ethoxy-2-Fluorobenzene
CAS: 451-80-9 · C8H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 451-80-9
- Molecular Formula
- C8H9FO
- Molecular Mass
- 140.16 g/mol
Identifiers
CAS Registry Number
451-80-9
SMILES
CCOc1ccccc1F
InChI Key
SQSJADMOVKSAQY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethoxy-2-Fluorobenzene Systematic Name
- Benzene, 1-ethoxy-2-fluoro- Synonym
- Phenetole, o-fluoro- Synonym
- 1-Ethoxy-2-fluorobenzene Synonym
- o-Fluorophenetole Synonym
- 2-Fluorophenetole Synonym
- 2-Fluoro-1-ethoxybenzene Synonym
- 2-Ethoxyfluorobenzene Synonym
- NSC 89718 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999995 g/mol | RDKit | |
| 140.157 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 |
| 2.05 | chempirical lib | |
| Molar Refractivity | 37.56900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.063743128 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
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MW = 140.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO.
