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2-(Trifluoromethoxy)-1,4-Benzenedicarbonitrile
CAS: 175278-16-7 | C9H3F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-16-7
Molecular Formula:
C9H3F3N2O
Molecular Mass:
212.13 g/mol
Names and Synonyms:
2-(Trifluoromethoxy)-1,4-Benzenedicarbonitrile
1,4-Benzenedicarbonitrile, 2-(trifluoromethoxy)-
2-(Trifluoromethoxy)-1,4-benzenedicarbonitrile
1,4-Dicyano-2-(trifluoromethoxy)benzene
2-(Trifluoromethoxy)terephthalonitril
2-(Trifluoromethoxy)terephthalonitrile
Identifiers:
SMILES:
N#Cc1ccc(C#N)c(OC(F)(F)F)c1
InChI:
InChI=1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/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 | 212.13 g/mol | CAS Common Chemistry |
| 212.12999999999997 g/mol | RDKit | |
| 212.019747376 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C#N)C(OC(F)(F)F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SIJNPBWOOSQUOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethoxy)-1,4-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.81 Ų | RDKit |
| LogP | 2.3285600000000004 | RDKit |
| Molar Refractivity | 42.555 | RDKit |
