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Trifluoroacetonitrile
CAS: 353-85-5 | C2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
353-85-5
Molecular Formula:
C2F3N
Molecular Weight:
95.02300000000001 g/mol
Names and Synonyms:
Trifluoroacetonitrile
Synonym
Acetonitrile, 2,2,2-trifluoro-
Synonym
Acetonitrile, trifluoro-
Synonym
2,2,2-Trifluoroacetonitrile
Synonym
Trifluoroacetonitrile
Synonym
Cyanotrifluoromethane
Synonym
Perfluoroacetonitrile
Synonym
Trifluoromethyl cyanide
Synonym
Trifluoromethylcarbonitrile
Synonym
Identifiers:
SMILES:
N#CC(F)(F)F
InChI:
InChI=1S/C2F3N/c3-2(4,5)1-6
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 95.02 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trifluoroacetonitrile None | Legacy Database |
| cas-boiling-point | -68.8 °C None | Legacy Database |
| cas-canonical-smile | N#CC(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/C2F3N/c3-2(4,5)1-6 None | Legacy Database |
| cas-inchi-key | InChIKey=SFFUEHODRAXXIA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 303 °C (decomp) None | Legacy Database |
| cas-name | Trifluoroacetonitrile None | Legacy Database |
| wikipedia-name | Trifluoroacetonitrile None | Legacy Database |
| LogP | 1.0722800000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.02300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.99828366 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.668000000000001 | RDKit |