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2-Fluoro-4-(Trifluoromethyl)Benzeneacetonitrile
CAS: 239087-11-7 | C9H5F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
239087-11-7
Molecular Formula:
C9H5F4N
Molecular Mass:
203.14 g/mol
Names and Synonyms:
2-Fluoro-4-(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, 2-fluoro-4-(trifluoromethyl)-
2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile
(2-Fluoro-4-trifluoromethylphenyl)acetonitrile
2-[2-Fluoro-4-(trifluoromethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(C(F)(F)F)cc1F
InChI:
InChI=1S/C9H5F4N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/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(C=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F4N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLGSJWMEAQTLFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-(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 | 2.9105800000000013 | RDKit |
| Molar Refractivity | 40.71900000000001 | RDKit |
