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1-Fluoro-2,4-Dimethoxybenzene
CAS: 17715-70-7 | C8H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17715-70-7
Molecular Formula:
C8H9FO2
Molecular Mass:
156.16 g/mol
Names and Synonyms:
1-Fluoro-2,4-Dimethoxybenzene
Benzene, 1-fluoro-2,4-dimethoxy-
1-Fluoro-2,4-dimethoxybenzene
2,4-Dimethoxyfluorobenzene
1,3-Dimethoxy-4-fluorobenzene
4-Fluoro-1,3-dimethoxybenzene
2,4-Dimethoxy-1-fluorobenzene
Identifiers:
SMILES:
COc1ccc(F)c(OC)c1
InChI:
InChI=1S/C8H9FO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
210 °C @ Press: 760 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 | 210 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 39.50400000000002 | RDKit |
