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4-Fluoro-2-(Trifluoromethyl)Benzeneacetonitrile
CAS: 80141-94-2 | C9H5F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80141-94-2
Molecular Formula:
C9H5F4N
Molecular Mass:
203.14 g/mol
Names and Synonyms:
4-Fluoro-2-(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, 4-fluoro-2-(trifluoromethyl)-
4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile
(4-Fluoro-2-trifluoromethylphenyl)acetonitrile
2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(F)cc1C(F)(F)F
InChI:
InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
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 | 203.14 g/mol | CAS Common Chemistry |
| 203.13799999999995 g/mol | RDKit | |
| 203.03581204 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(F)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTIAVOXEDRIPNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9105800000000004 | RDKit |
| Molar Refractivity | 40.719 | RDKit |
