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Molecule
1-Ethoxy-3-Fluorobenzene
CAS: 458-03-7 · C8H9FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458-03-7
- Molecular Formula
- C8H9FO
- Molecular Mass
- 140.16 g/mol
Identifiers
CAS Registry Number
458-03-7
SMILES
CCOc1cccc(F)c1
InChI Key
UWWCZZMOTBWUAB-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethoxy-3-Fluorobenzene Systematic Name
- Benzene, 1-ethoxy-3-fluoro- Synonym
- Phenetole, m-fluoro- Synonym
- 1-Ethoxy-3-fluorobenzene Synonym
- 3-Fluorophenetole Synonym
- m-Fluorophenyl ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999998 g/mol | RDKit | |
| 140.157 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0716 g/cm3 @ 18.4 °C | CAS Common Chemistry | |
| Boiling Point | 172 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWWCZZMOTBWUAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.5 °C | CAS Common Chemistry |
| Name | 1-Ethoxy-3-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; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO.
