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5-Fluoro-2-(Trifluoromethyl)Benzonitrile
CAS: 240800-45-7 | C8H3F4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
240800-45-7
Molecular Formula:
C8H3F4N
Molecular Mass:
189.11 g/mol
Names and Synonyms:
5-Fluoro-2-(Trifluoromethyl)Benzonitrile
Benzonitrile, 5-fluoro-2-(trifluoromethyl)-
5-Fluoro-2-(trifluoromethyl)benzonitrile
Identifiers:
SMILES:
N#Cc1cc(F)ccc1C(F)(F)F
InChI:
InChI=1S/C8H3F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
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 | 189.11 g/mol | CAS Common Chemistry |
| 189.11099999999996 g/mol | RDKit | |
| 189.020161976 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SQAZPEKSXOYPDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.7161800000000005 | RDKit |
| Molar Refractivity | 36.11700000000001 | RDKit |
