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1-Ethoxy-2,3-Difluorobenzene
CAS: 121219-07-6 | C8H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121219-07-6
Molecular Formula:
C8H8F2O
Molecular Mass:
158.15 g/mol
Names and Synonyms:
1-Ethoxy-2,3-Difluorobenzene
Benzene, 1-ethoxy-2,3-difluoro-
1-Ethoxy-2,3-difluorobenzene
2,3-Difluoro-1-ethoxybenzene
1,2-Difluoro-3-ethoxybenzene
2,3-Difluorophenyl ethyl ether
Identifiers:
SMILES:
CCOc1cccc(F)c1F
InChI:
InChI=1S/C8H8F2O/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.14699999999996 g/mol | RDKit | |
| 158.054321316 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(OCC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F2O/c1-2-11-7-5-3-4-6(9)8(7)10/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVOGLGBKOFOSBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2,3-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3635 | RDKit |
| Molar Refractivity | 37.527000000000015 | RDKit |
