Back to Search
1-Fluoro-3,5-Dimethoxybenzene
CAS: 52189-63-6 | C8H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52189-63-6
Molecular Formula:
C8H9FO2
Molecular Mass:
156.16 g/mol
Names and Synonyms:
1-Fluoro-3,5-Dimethoxybenzene
Benzene, 1-fluoro-3,5-dimethoxy-
1-Fluoro-3,5-dimethoxybenzene
3,5-Dimethoxyfluorobenzene
1,3-Dimethoxy-5-fluorobenzene
3,5-Dimethoxy-1-fluorobenzene
Identifiers:
SMILES:
COc1cc(F)cc(OC)c1
InChI:
InChI=1S/C8H9FO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
88 °C @ Press: 6 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.16 g/mol | CAS Common Chemistry |
| 156.156 g/mol | RDKit | |
| 156.058657748 g/mol | RDKit | |
| Boiling Point | 88 °C @ Press: 6 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 39.50400000000002 | RDKit |
