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2-(Trifluoromethoxy)Benzonitrile
CAS: 63968-85-4 | C8H4F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63968-85-4
Molecular Formula:
C8H4F3NO
Molecular Mass:
187.12 g/mol
Names and Synonyms:
2-(Trifluoromethoxy)Benzonitrile
Benzonitrile, 2-(trifluoromethoxy)-
2-(Trifluoromethoxy)benzonitrile
Identifiers:
SMILES:
N#Cc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
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 |
| 187.11999999999995 g/mol | RDKit | |
| 187.024498408 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1OC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ACNBBQGAWMHXLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(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 | 2.45688 | RDKit |
| Molar Refractivity | 37.84000000000001 | RDKit |
