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Trifluoroacetic Anhydride
CAS: 407-25-0 | C4F6O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
407-25-0
Molecular Formula:
C4F6O3
Molecular Mass:
210.03 g/mol
Names and Synonyms:
Trifluoroacetic Anhydride
Acetic acid, 2,2,2-trifluoro-, 1,1′-anhydride
Acetic acid, trifluoro-, anhydride
Trifluoroacetic anhydride
Perfluoroacetic anhydride
Trifluoroacetic acid anhydride
Hexafluoroacetic anhydride
Trifluoroacetyl anhydride
Bis(trifluoroacetic) anhydride
2,2,2-Trifluoroacetic anhydride
NSC 96965
(2,2,2-Trifluoroacetyl) 2,2,2-trifluoroacetate
Identifiers:
SMILES:
O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
Key Properties
Boiling Point
39.5 °C
CAS Common Chemistry
Melting Point
-65 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 210.03 g/mol | CAS Common Chemistry |
| 210.02899999999997 g/mol | RDKit | |
| 209.97516317999998 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.490 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoroacetic_anhydride | CAS Common Chemistry |
| Boiling Point | 39.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=QAEDZJGFFMLHHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | Trifluoroacetic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.1808 | RDKit |
| Molar Refractivity | 23.209 | RDKit |
