Back to Search
[3-(Trifluoromethyl)Phenyl]Acetonitrile
CAS: 2338-76-3 | C9H6F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2338-76-3
Molecular Formula:
C9H6F3N
Molecular Mass:
185.15 g/mol
Names and Synonyms:
[3-(Trifluoromethyl)Phenyl]Acetonitrile
Benzeneacetonitrile, 3-(trifluoromethyl)-
Acetonitrile, (α,α,α-trifluoro-m-tolyl)-
3-(Trifluoromethyl)benzeneacetonitrile
(α,α,α-Trifluoro-m-tolyl)acetonitrile
m-Trifluoromethylphenylacetonitrile
3-(Trifluoromethyl)benzyl cyanide
[3-(Trifluoromethyl)phenyl]acetonitrile
m-Trifluoromethylbenzyl cyanide
1-[3-(Trifluoromethyl)phenyl]acetonitrile
2-[3-(Trifluoromethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
Key Properties
Boiling Point
92-93 °C @ Press: 4 Torr
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 | 185.15 g/mol | CAS Common Chemistry |
| 185.14799999999994 g/mol | RDKit | |
| 185.045233852 g/mol | RDKit | |
| Boiling Point | 92-93 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JOIYKSLWXLFGGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [3-(Trifluoromethyl)phenyl]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.7714800000000013 | RDKit |
| Molar Refractivity | 40.76100000000002 | RDKit |
