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2-Ethoxy-6-(2,2,2-Trifluoroethoxy)Benzonitrile
CAS: 175204-04-3 | C11H10F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175204-04-3
Molecular Formula:
C11H10F3NO2
Molecular Mass:
245.20 g/mol
Names and Synonyms:
2-Ethoxy-6-(2,2,2-Trifluoroethoxy)Benzonitrile
Benzonitrile, 2-ethoxy-6-(2,2,2-trifluoroethoxy)-
2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
Identifiers:
SMILES:
CCOc1cccc(OCC(F)(F)F)c1C#N
InChI:
InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3
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 |
|---|
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 | 245.20 g/mol | CAS Common Chemistry |
| 245.19999999999993 g/mol | RDKit | |
| 245.06636322 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(OCC)=CC=CC1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZBRNALJPGILPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 2.898080000000001 | RDKit |
| Molar Refractivity | 53.87600000000002 | RDKit |
