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Molecule
Trifluoroacetic Anhydride
CAS: 407-25-0 · C4F6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 407-25-0
- Molecular Formula
- C4F6O3
- Molecular Mass
- 210.03 g/mol
Identifiers
CAS Registry Number
407-25-0
SMILES
O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChI Key
QAEDZJGFFMLHHQ-UHFFFAOYSA-N
InChI
InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
Names and Synonyms
- Trifluoroacetic Anhydride Common Name
- Acetic acid, 2,2,2-trifluoro-, 1,1′-anhydride Synonym
- Acetic acid, trifluoro-, anhydride Synonym
- Trifluoroacetic anhydride Synonym
- Perfluoroacetic anhydride Synonym
- Trifluoroacetic acid anhydride Synonym
- Hexafluoroacetic anhydride Synonym
- Trifluoroacetyl anhydride Synonym
- Bis(trifluoroacetic) anhydride Synonym
- 2,2,2-Trifluoroacetic anhydride Synonym
- NSC 96965 Synonym
- (2,2,2-Trifluoroacetyl) 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.03 g/mol | CAS Common Chemistry |
| 210.02899999999997 g/mol | RDKit | |
| 210.029 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.490 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.1808 | RDKit |
| Molar Refractivity | 23.209 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 209.97516317999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.03 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
