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4-(Trifluoromethyl)Benzonitrile
CAS: 455-18-5 | C8H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-18-5
Molecular Formula:
C8H4F3N
Molecular Mass:
171.12 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzonitrile
Benzonitrile, 4-(trifluoromethyl)-
p-Tolunitrile, α,α,α-trifluoro-
4-(Trifluoromethyl)benzonitrile
p-(Trifluoromethyl)benzonitrile
p-Cyanobenzotrifluoride
p-(Trifluoromethyl)cyanobenzene
α,α,α-Trifluoro-p-tolunitrile
4-Cyano-α,α,α-trifluorotoluene
NSC 88340
4-Trifluoromethyl-1-cyanobenzene
4-Cyanobenzotrifluoride
Identifiers:
SMILES:
N#Cc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
Key Properties
Boiling Point
80-81 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
36-37 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.28 g/cm³
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 | 171.12 g/mol | CAS Common Chemistry |
| 171.121 g/mol | RDKit | |
| 171.029583788 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2784 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 80-81 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=DRNJIKRLQJRKMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-37 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5770800000000005 | RDKit |
| Molar Refractivity | 36.15900000000001 | RDKit |
