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3,4,5-Trifluorobenzonitrile
CAS: 134227-45-5 | C7H2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134227-45-5
Molecular Formula:
C7H2F3N
Molecular Mass:
157.09 g/mol
Names and Synonyms:
3,4,5-Trifluorobenzonitrile
Benzonitrile, 3,4,5-trifluoro-
3,4,5-Trifluorobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(F)c(F)c(F)c1
InChI:
InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
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 | 157.09 g/mol | CAS Common Chemistry |
| 157.094 g/mol | RDKit | |
| 157.013933724 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XFKYJMGXZXJYBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.9755799999999997 | RDKit |
| Molar Refractivity | 31.031000000000002 | RDKit |
