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Molecule
1-Fluoro-3,5-Dimethoxybenzene
CAS: 52189-63-6 · C8H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52189-63-6
- Molecular Formula
- C8H9FO2
- Molecular Mass
- 156.16 g/mol
Identifiers
CAS Registry Number
52189-63-6
SMILES
COc1cc(F)cc(OC)c1
InChI Key
IWFKMNAEFPEIOY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
Names and Synonyms
- 1-Fluoro-3,5-Dimethoxybenzene Systematic Name
- Benzene, 1-fluoro-3,5-dimethoxy- Synonym
- 1-Fluoro-3,5-dimethoxybenzene Synonym
- 3,5-Dimethoxyfluorobenzene Synonym
- 1,3-Dimethoxy-5-fluorobenzene Synonym
- 3,5-Dimethoxy-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.16 g/mol | CAS Common Chemistry |
| 156.156 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWFKMNAEFPEIOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-3,5-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 | 1.8429000000000002 | RDKit |
| 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 |
| Boiling Point | 88 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 156.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO2.
