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Trifluoroacetyl Chloride
CAS: 354-32-5 | C2ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-32-5
Molecular Formula:
C2ClF3O
Molecular Mass:
132.47 g/mol
Names and Synonyms:
Trifluoroacetyl Chloride
Acetyl chloride, 2,2,2-trifluoro-
Acetyl chloride, trifluoro-
2,2,2-Trifluoroacetyl chloride
Trifluoroacetyl chloride
Perfluoroacetyl chloride
Identifiers:
SMILES:
O=C(Cl)C(F)(F)F
InChI:
InChI=1S/C2ClF3O/c3-1(7)2(4,5)6
Key Properties
Boiling Point
-27 °C
CAS Common Chemistry
Melting Point
146 °C
CAS Common Chemistry
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 | 132.47 g/mol | CAS Common Chemistry |
| 132.46800000000002 g/mol | RDKit | |
| 131.95897696 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoroacetyl_chloride | CAS Common Chemistry |
| Boiling Point | -27 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2ClF3O/c3-1(7)2(4,5)6 | CAS Common Chemistry |
| InChI Key | InChIKey=PNQBEPDZQUOCNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Trifluoroacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3141 | RDKit |
| Molar Refractivity | 16.915 | RDKit |
