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1,4-Difluoro-2,5-Dimethoxybenzene
CAS: 199866-90-5 | C8H8F2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
199866-90-5
Molecular Formula:
C8H8F2O2
Molecular Mass:
174.15 g/mol
Names and Synonyms:
1,4-Difluoro-2,5-Dimethoxybenzene
Benzene, 1,4-difluoro-2,5-dimethoxy-
1,4-Difluoro-2,5-dimethoxybenzene
2,5-Difluoro-1,4-dimethoxybenzene
Identifiers:
SMILES:
COc1cc(F)c(OC)cc1F
InChI:
InChI=1S/C8H8F2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
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 | 174.15 g/mol | CAS Common Chemistry |
| 174.146 g/mol | RDKit | |
| 174.049235936 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OC)C(F)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNQUBUBFPGHXAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Difluoro-2,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.982 | RDKit |
| Molar Refractivity | 39.46200000000002 | RDKit |
