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Molecule
2-Fluoro-1,4-Dimethoxybenzene
CAS: 82830-49-7 · C8H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82830-49-7
- Molecular Formula
- C8H9FO2
- Molecular Mass
- 156.16 g/mol
Identifiers
CAS Registry Number
82830-49-7
SMILES
COc1ccc(OC)c(F)c1
InChI Key
WNCYZVMZKSOPMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Names and Synonyms
- 2-Fluoro-1,4-Dimethoxybenzene Synonym
- Benzene, 2-fluoro-1,4-dimethoxy- Synonym
- 2-Fluoro-1,4-dimethoxybenzene Synonym
- 1,4-Dimethoxy-2-fluorobenzene Synonym
- 3,6-Dimethoxyfluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.16 g/mol | CAS Common Chemistry |
| 156.15599999999998 g/mol | RDKit | |
| 156.156 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNCYZVMZKSOPMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-1,4-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.8429 | RDKit |
| 1.76 | chempirical lib | |
| Molar Refractivity | 39.50400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.058657748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 156.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO2.
