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3-(Trifluoromethyl)Benzonitrile
CAS: 368-77-4 | C8H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368-77-4
Molecular Formula:
C8H4F3N
Molecular Mass:
171.12 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzonitrile
Benzonitrile, 3-(trifluoromethyl)-
m-Tolunitrile, α,α,α-trifluoro-
3-(Trifluoromethyl)benzonitrile
m-(Trifluoromethyl)benzonitrile
α,α,α-Trifluoro-m-tolunitrile
m-(Trifluoromethyl)cyanobenzene
1-Cyano-3-(trifluoromethyl)benzene
NSC 88314
Identifiers:
SMILES:
N#Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
Key Properties
Boiling Point
189 °C
CAS Common Chemistry
Melting Point
14.5 °C
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 |
| 171.12099999999998 g/mol | RDKit | |
| 171.029583788 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2821 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OGOBINRVCUWLGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Name | 3-(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 |
