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1,3-Difluoro-5-Methoxybenzene
CAS: 93343-10-3 | C7H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93343-10-3
Molecular Formula:
C7H6F2O
Molecular Weight:
144.12 g/mol
Names and Synonyms:
1,3-Difluoro-5-Methoxybenzene
Benzene, 1,3-difluoro-5-methoxy-
1,3-Difluoro-5-methoxybenzene
3,5-Difluoroanisole
Identifiers:
SMILES:
COc1cc(F)cc(F)c1
InChI:
InChI=1S/C7H6F2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.12 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.038671252 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9734 | RDKit |
| molecular_mass | 144.12 g/mol | Legacy Database |
| cas-boiling-point | 145-148 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | FC=1C=C(F)C=C(OC)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6F2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OTGQPYSISUUHAF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Difluoro-5-methoxybenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.91 | RDKit |
