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Molecule
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 Mass
- 95.02 g/mol
Identifiers
CAS Registry Number
353-85-5
SMILES
N#CC(F)(F)F
InChI Key
SFFUEHODRAXXIA-UHFFFAOYSA-N
InChI
InChI=1S/C2F3N/c3-2(4,5)1-6
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.02 g/mol | CAS Common Chemistry |
| 95.02300000000001 g/mol | RDKit | |
| 95.023 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoroacetonitrile | CAS Common Chemistry |
| Boiling Point | -68.8 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2F3N/c3-2(4,5)1-6 | CAS Common Chemistry |
| InChI Key | InChIKey=SFFUEHODRAXXIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303 °C (decomp) | CAS Common Chemistry |
| Name | Trifluoroacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.0722800000000001 | RDKit |
| 1.0723 | RDKit | |
| 0.99 | chempirical lib | |
| Molar Refractivity | 11.668000000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 94.99828366 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 95.02 g/mol. Edit any field — others recompute live.
