Back to Search
4-(Trifluoromethoxy)Benzonitrile
CAS: 332-25-2 | C8H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
332-25-2
Molecular Formula:
C8H4F3NO
Molecular Mass:
187.12 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Benzonitrile
Benzonitrile, 4-(trifluoromethoxy)-
p-Anisonitrile, α,α,α-trifluoro-
4-(Trifluoromethoxy)benzonitrile
4-Cyanophenyl trifluoromethyl ether
α,α,α-Trifluoro-p-anisonitrile
p-Trifluoromethyloxybenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
Key Properties
Boiling Point
192.5 °C
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 | 187.12 g/mol | CAS Common Chemistry |
| 187.11999999999998 g/mol | RDKit | |
| 187.024498408 g/mol | RDKit | |
| Boiling Point | 192.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XWHIXOMWXCHJPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.456880000000001 | RDKit |
| Molar Refractivity | 37.84000000000001 | RDKit |
