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Molecule
1-Fluoro-2,4-Dimethoxybenzene
CAS: 17715-70-7 · C8H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17715-70-7
- Molecular Formula
- C8H9FO2
- Molecular Mass
- 156.16 g/mol
Identifiers
CAS Registry Number
17715-70-7
SMILES
COc1ccc(F)c(OC)c1
InChI Key
QLJNEPOEZGFNEA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
Names and Synonyms
- 1-Fluoro-2,4-Dimethoxybenzene Synonym
- Benzene, 1-fluoro-2,4-dimethoxy- Synonym
- 1-Fluoro-2,4-dimethoxybenzene Synonym
- 2,4-Dimethoxyfluorobenzene Synonym
- 1,3-Dimethoxy-4-fluorobenzene Synonym
- 4-Fluoro-1,3-dimethoxybenzene Synonym
- 2,4-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 | FC1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLJNEPOEZGFNEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-2,4-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 | 1.8429000000000002 | 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 | 210 °C @ 760 Torr | CAS Common Chemistry |
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 = 156.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO2.
