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2-Fluoro-6-(2,2,2-Trifluoroethoxy)Benzonitrile
CAS: 119584-74-6 | C9H5F4NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119584-74-6
Molecular Formula:
C9H5F4NO
Molecular Mass:
219.14 g/mol
Names and Synonyms:
2-Fluoro-6-(2,2,2-Trifluoroethoxy)Benzonitrile
Benzonitrile, 2-fluoro-6-(2,2,2-trifluoroethoxy)-
2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
Identifiers:
SMILES:
N#Cc1c(F)cccc1OCC(F)(F)F
InChI:
InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
Key Properties
Melting Point
83-85 °C
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 | 219.14 g/mol | CAS Common Chemistry |
| 219.13699999999992 g/mol | RDKit | |
| 219.03072666 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KPUXDDKZMLVAEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.6384800000000004 | RDKit |
| Molar Refractivity | 42.665000000000006 | RDKit |
